Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]](/api/molecule.svg?smiles=CNc1nc%28N%29%5BnH%5Dc%28%3DO%29c1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=600&height=600 "CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]")
![CNc1nc(N)[nH]c1[N+](=O)[O-]](/api/molecule.svg?smiles=CNc1nc%28N%29%5BnH%5Dc1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 157.06 |
| TPSA | 109.87 |
| logP | -0.14 |
| QED | 0.41 |
| SAscore | 3.44 |
| Similarity | 0.62 |
![CNc1cc(N)[nH]c(=O)c1[N+](=O)[O-]](/api/molecule.svg?smiles=CNc1cc%28N%29%5BnH%5Dc%28%3DO%29c1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 184.06 |
| TPSA | 114.05 |
| logP | -0.48 |
| QED | 0.44 |
| SAscore | 2.98 |
| Similarity | 0.55 |
![CNc1nc(N)[nH]c(=O)c1[N+](=O)c1ccc(Cl)cc1](/api/molecule.svg?smiles=CNc1nc%28N%29%5BnH%5Dc%28%3DO%29c1%5BN%2B%5D%28%3DO%29c1ccc%28Cl%29cc1&width=400&height=250)
| MolWeight | 280.06 |
| TPSA | 103.88 |
| logP | 1.42 |
| QED | 0.74 |
| SAscore | 2.91 |
| Similarity | 0.51 |
![CNc1nc(N)[nH]c1-c1nc(N)cc(Cl)c1[N+](=O)[O-]](/api/molecule.svg?smiles=CNc1nc%28N%29%5BnH%5Dc1-c1nc%28N%29cc%28Cl%29c1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 283.06 |
| TPSA | 148.78 |
| logP | 0.46 |
| QED | 0.49 |
| SAscore | 3.34 |
| Similarity | 0.47 |
![CNc1nc(N)[nH]c(=O)c1N1C[C@@H](C)OC(=O)[C@@H]1[N+](=O)[O-]](/api/molecule.svg?smiles=CNc1nc%28N%29%5BnH%5Dc%28%3DO%29c1N1C%5BC%40%40H%5D%28C%29OC%28%3DO%29%5BC%40%40H%5D1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 298.1 |
| TPSA | 156.48 |
| logP | -0.97 |
| QED | 0.35 |
| SAscore | 4.27 |
| Similarity | 0.45 |
![CNc1nc(N)[nH]c(=O)c1COC1C=C(Cl)C(Cl)=CC=C1[N+](=O)[O-]](/api/molecule.svg?smiles=CNc1nc%28N%29%5BnH%5Dc%28%3DO%29c1COC1C%3DC%28Cl%29C%28Cl%29%3DCC%3DC1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 373.03 |
| TPSA | 136.17 |
| logP | 0.9 |
| QED | 0.53 |
| SAscore | 4.22 |
| Similarity | 0.41 |
![CNc1nc(N)[nH]c(=O)c1-c1ccccc1](/api/molecule.svg?smiles=CNc1nc%28N%29%5BnH%5Dc%28%3DO%29c1-c1ccccc1&width=400&height=250)
| MolWeight | 216.1 |
| TPSA | 83.8 |
| logP | 1.61 |
| QED | 0.7 |
| SAscore | 2.33 |
| Similarity | 0.41 |
c1c(OCc2c(NC)nc(N)[nH]c2=O)nc(F)[nH]c1=O](/api/molecule.svg?smiles=CC%5BN%2B%5D%28%3DO%29c1c%28OCc2c%28NC%29nc%28N%29%5BnH%5Dc2%3DO%29nc%28F%29%5BnH%5Dc1%3DO&width=400&height=250)
| MolWeight | 340.12 |
| TPSA | 158.86 |
| logP | -0.7 |
| QED | 0.41 |
| SAscore | 3.64 |
| Similarity | 0.39 |
![CNc1nc(N)[nH]c(=O)c1Oc1ccc(F)cc1](/api/molecule.svg?smiles=CNc1nc%28N%29%5BnH%5Dc%28%3DO%29c1Oc1ccc%28F%29cc1&width=400&height=250)
| MolWeight | 250.09 |
| TPSA | 93.03 |
| logP | 1.44 |
| QED | 0.76 |
| SAscore | 2.49 |
| Similarity | 0.38 |
![CNc1nc(N)[nH]c(=O)c1CNc1nc(N)[nH]c(=O)c1Cl](/api/molecule.svg?smiles=CNc1nc%28N%29%5BnH%5Dc%28%3DO%29c1CNc1nc%28N%29%5BnH%5Dc%28%3DO%29c1Cl&width=400&height=250)
| MolWeight | 312.08 |
| TPSA | 167.6 |
| logP | -0.67 |
| QED | 0.43 |
| SAscore | 3.23 |
| Similarity | 0.36 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 185.14 | ??? | |||
| Molecular Refractivity (MR) | 45.471 | ??? | |||
| Volume | 150 | ??? | |||
| Density | 1.234 | ??? | |||
| pKa | 8.627 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 6 | ??? | |||
| nHD | 3 | ??? | |||
| nRot | 2 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 8 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 8 | ??? | |||
| Flexibility | 0.25 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 126.94 | ??? | |||
| logS | -3.118 | ??? | |||
| logP | -0.698 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.413 | ??? | |||
| SAscore | 2.955 | ??? | |||
| SCscore | 2.635 | ??? | |||
| Fsp3 | 0.2 | ??? | |||
| NPscore | -0.879 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 3 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.139 | ??? | |||
| MDCK Permeability | -3.2e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 19.720% | ??? | |||
| VD | 0.663 | ??? | |||
| BBB Penetration | -- | ??? | |||
| Fu | 76.982% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | ++ | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 0.918 | ??? | |||
| T1/2 | 0.001 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | + | ??? | |||
| AMES Toxicity | ++ | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | -- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.283 | ??? | |||
| IGC50 | -0.692 | ??? | |||
| LC50FM | 3.448 | ??? | |||
| LC50DM | 9.389 | ??? | |||
| Tox21 Pathway | |||||
| NR-AR | --- | ??? | |||
| NR-AR-LBD | --- | ??? | |||
| NR-AhR | -- | ??? | |||
| NR-Aromatase | --- | ??? | |||
| NR-ER | --- | ??? | |||
| NR-ER-LBD | --- | ??? | |||
| NR-PPAR-gamma | --- | ??? | |||
| SR-ARE | --- | ??? | |||
| SR-ATAD5 | --- | ??? | |||
| SR-HSE | --- | ??? | |||
| SR-MMP | --- | ??? | |||
| SR-p53 | --- | ??? | |||
| Toxicophore Rules | |||||
| Acute Toxicity Rule | 0 alert(s) | ??? | |||
| Genotoxic Carcinogenicity Rule | 13 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 2 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 2 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | -- | ??? | |||
| HIV inhibitor | --- | ??? | |||
