Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![CN(C)/N=N/c1[nH]cnc1C(N)=O](/api/molecule.svg?smiles=CN%28C%29/N%3DN/c1%5BnH%5Dcnc1C%28N%29%3DO&width=600&height=600 "CN(C)/N=N/c1[nH]cnc1C(N)=O")
![CN(C)/N=N/c1[nH]nnc1C(N)=O](/api/molecule.svg?smiles=CN%28C%29/N%3DN/c1%5BnH%5Dnnc1C%28N%29%3DO&width=400&height=250)
| MolWeight | 183.09 |
| TPSA | 112.62 |
| logP | 0.08 |
| QED | 0.48 |
| SAscore | 3.84 |
| Similarity | 0.59 |
![CN(C)/N=N/c1[nH]cnc1C(N)=Nc1cccs1](/api/molecule.svg?smiles=CN%28C%29/N%3DN/c1%5BnH%5Dcnc1C%28N%29%3DNc1cccs1&width=400&height=250)
| MolWeight | 263.1 |
| TPSA | 95.02 |
| logP | 2.21 |
| QED | 0.38 |
| SAscore | 3.88 |
| Similarity | 0.54 |
![CN(C)/N=N/c1cnn(C)c1CN(C)/N=N/c1[nH]cnc1C(N)=O](/api/molecule.svg?smiles=CN%28C%29/N%3DN/c1cnn%28C%29c1CN%28C%29/N%3DN/c1%5BnH%5Dcnc1C%28N%29%3DO&width=400&height=250)
| MolWeight | 333.18 |
| TPSA | 145.51 |
| logP | 0.67 |
| QED | 0.57 |
| SAscore | 4.02 |
| Similarity | 0.53 |
![CN(C)/N=N/c1[nH]cnc1CCN(C)/N=N/c1[nH]cnc1C(N)=O](/api/molecule.svg?smiles=CN%28C%29/N%3DN/c1%5BnH%5Dcnc1CCN%28C%29/N%3DN/c1%5BnH%5Dcnc1C%28N%29%3DO&width=400&height=250)
| MolWeight | 333.18 |
| TPSA | 156.37 |
| logP | 0.05 |
| QED | 0.48 |
| SAscore | 4.14 |
| Similarity | 0.52 |
![CN(C)/N=N/c1[nH]cnc1-c1nccc(C(N)=O)n1](/api/molecule.svg?smiles=CN%28C%29/N%3DN/c1%5BnH%5Dcnc1-c1nccc%28C%28N%29%3DO%29n1&width=400&height=250)
| MolWeight | 260.11 |
| TPSA | 125.51 |
| logP | 0.42 |
| QED | 0.61 |
| SAscore | 3.42 |
| Similarity | 0.52 |
![CN(C)/N=N/c1[nH]cnc1C(N)=NCCc1ccncc1](/api/molecule.svg?smiles=CN%28C%29/N%3DN/c1%5BnH%5Dcnc1C%28N%29%3DNCCc1ccncc1&width=400&height=250)
| MolWeight | 286.17 |
| TPSA | 107.91 |
| logP | 0.42 |
| QED | 0.36 |
| SAscore | 3.37 |
| Similarity | 0.46 |
![CN(C)/N=N/c1[nH]cnc1C(N)=Nc1[nH]cnc1C(C)(C)C](/api/molecule.svg?smiles=CN%28C%29/N%3DN/c1%5BnH%5Dcnc1C%28N%29%3DNc1%5BnH%5Dcnc1C%28C%29%28C%29C&width=400&height=250)
| MolWeight | 303.19 |
| TPSA | 123.7 |
| logP | 2.15 |
| QED | 0.35 |
| SAscore | 3.98 |
| Similarity | 0.46 |
![CN(C)c1ncnn1CNC(=O)/N=N/c1[nH]cnc1C(N)=O](/api/molecule.svg?smiles=CN%28C%29c1ncnn1CNC%28%3DO%29/N%3DN/c1%5BnH%5Dcnc1C%28N%29%3DO&width=400&height=250)
| MolWeight | 306.13 |
| TPSA | 159.54 |
| logP | -0.35 |
| QED | 0.64 |
| SAscore | 3.79 |
| Similarity | 0.45 |
![CN(Cc1cncc(F)c1)N=C(N)c1nc[nH]c1/N=N/N(C)C](/api/molecule.svg?smiles=CN%28Cc1cncc%28F%29c1%29N%3DC%28N%29c1nc%5BnH%5Dc1/N%3DN/N%28C%29C&width=400&height=250)
| MolWeight | 319.17 |
| TPSA | 111.15 |
| logP | 0.66 |
| QED | 0.36 |
| SAscore | 3.74 |
| Similarity | 0.43 |
![CC(C)N1NC(C(N)=O)=NC1CCN(C)/N=N/c1[nH]cnc1C(N)=O](/api/molecule.svg?smiles=CC%28C%29N1NC%28C%28N%29%3DO%29%3DNC1CCN%28C%29/N%3DN/c1%5BnH%5Dcnc1C%28N%29%3DO&width=400&height=250)
| MolWeight | 350.19 |
| TPSA | 170.45 |
| logP | -0.9 |
| QED | 0.36 |
| SAscore | 4.66 |
| Similarity | 0.43 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 182.19 | ??? | |||
| Molecular Refractivity (MR) | 45.309 | ??? | |||
| Volume | 163 | ??? | |||
| Density | 1.118 | ??? | |||
| pKa | 9.823 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 4 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 3 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 5 | ??? | |||
| nHet | 7 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 7 | ??? | |||
| Flexibility | 0.429 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 99.73 | ??? | |||
| logS | -2.22 | ??? | |||
| logP | 0.069 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.511 | ??? | |||
| SAscore | 3.564 | ??? | |||
| SCscore | 2.52 | ??? | |||
| Fsp3 | 0.333 | ??? | |||
| NPscore | -0.947 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 1 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.439 | ??? | |||
| MDCK Permeability | -3.0e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 4.340% | ??? | |||
| VD | 1.257 | ??? | |||
| BBB Penetration | -- | ??? | |||
| Fu | 80.138% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | +++ | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.823 | ??? | |||
| T1/2 | 0.0 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | -- | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | ++ | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.34 | ??? | |||
| IGC50 | -0.683 | ??? | |||
| LC50FM | 3.371 | ??? | |||
| LC50DM | 9.902 | ??? | |||
| 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 | 3 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 0 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 | --- | ??? | |||
