Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1](/api/molecule.svg?smiles=Brc1cccc%28-c2cc%28NCc3ccncc3%29%5Bn%2B%5D3%5BnH%5Dcnc3n2%29c1&width=600&height=600 "Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1")
![Cc1ncnc2nc(-c3cccc(Br)c3)cc(NCc3ccncc3)[n+]12](/api/molecule.svg?smiles=Cc1ncnc2nc%28-c3cccc%28Br%29c3%29cc%28NCc3ccncc3%29%5Bn%2B%5D12&width=400&height=250)
| MolWeight | 407.06 |
| TPSA | 67.69 |
| logP | 2.78 |
| QED | 0.52 |
| SAscore | 3.14 |
| Similarity | 0.71 |
![N=Cc1c(-c2cccc(Br)c2)cc(NCc2ccncc2)[n+]2[nH]cnc12](/api/molecule.svg?smiles=N%3DCc1c%28-c2cccc%28Br%29c2%29cc%28NCc2ccncc2%29%5Bn%2B%5D2%5BnH%5Dcnc12&width=400&height=250)
| MolWeight | 407.06 |
| TPSA | 81.55 |
| logP | 1.88 |
| QED | 0.35 |
| SAscore | 3.41 |
| Similarity | 0.69 |
![N[n+]1[nH]c(NCc2ccncc2)cc1-c1cccc(Br)c1](/api/molecule.svg?smiles=N%5Bn%2B%5D1%5BnH%5Dc%28NCc2ccncc2%29cc1-c1cccc%28Br%29c1&width=400&height=250)
| MolWeight | 344.05 |
| TPSA | 70.61 |
| logP | 1.28 |
| QED | 0.5 |
| SAscore | 3.04 |
| Similarity | 0.57 |
| MolWeight | 355.04 |
| TPSA | 61.67 |
| logP | 2.62 |
| QED | 0.89 |
| SAscore | 3.14 |
| Similarity | 0.56 |
![Brc1cccc(C2C=C(NCc3ccncc3)[n+]3[nH]cnc32)c1](/api/molecule.svg?smiles=Brc1cccc%28C2C%3DC%28NCc3ccncc3%29%5Bn%2B%5D3%5BnH%5Dcnc32%29c1&width=400&height=250)
| MolWeight | 368.05 |
| TPSA | 57.48 |
| logP | 1.2 |
| QED | 0.7 |
| SAscore | 3.83 |
| Similarity | 0.56 |
![O=Cc1cc(-c2cccc(Br)c2)nc2nc[nH][n+]12](/api/molecule.svg?smiles=O%3DCc1cc%28-c2cccc%28Br%29c2%29nc2nc%5BnH%5D%5Bn%2B%5D12&width=400&height=250)
| MolWeight | 302.99 |
| TPSA | 62.74 |
| logP | 1.35 |
| QED | 0.58 |
| SAscore | 3.36 |
| Similarity | 0.54 |
![Nc1[n+]#[n+]c(NCc2ccncc2)nc1-c1cccc(Br)c1](/api/molecule.svg?smiles=Nc1%5Bn%2B%5D%23%5Bn%2B%5Dc%28NCc2ccncc2%29nc1-c1cccc%28Br%29c1&width=400&height=250)
| MolWeight | 356.04 |
| TPSA | 92.03 |
| logP | 1.17 |
| QED | 0.73 |
| SAscore | 3.45 |
| Similarity | 0.53 |
![Brc1cccc(C2=NC(c3ccns3)c3nc[nH][n+]3C(NCc3ccncc3)=C2)c1](/api/molecule.svg?smiles=Brc1cccc%28C2%3DNC%28c3ccns3%29c3nc%5BnH%5D%5Bn%2B%5D3C%28NCc3ccncc3%29%3DC2%29c1&width=400&height=250)
| MolWeight | 478.04 |
| TPSA | 82.73 |
| logP | 3.03 |
| QED | 0.43 |
| SAscore | 4.26 |
| Similarity | 0.52 |
![NC(=O)CNC1=NN=C(c2cccc(Br)c2)C=C(NCc2ccncc2)[n+]2[nH]cnc21](/api/molecule.svg?smiles=NC%28%3DO%29CNC1%3DNN%3DC%28c2cccc%28Br%29c2%29C%3DC%28NCc2ccncc2%29%5Bn%2B%5D2%5BnH%5Dcnc21&width=400&height=250)
| MolWeight | 480.09 |
| TPSA | 137.32 |
| logP | 0.36 |
| QED | 0.38 |
| SAscore | 3.67 |
| Similarity | 0.52 |
| MolWeight | 276.14 |
| TPSA | 49.31 |
| logP | 2.71 |
| QED | 0.9 |
| SAscore | 2.87 |
| Similarity | 0.41 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 382.25 | ??? | |||
| Molecular Refractivity (MR) | 94.242 | ??? | |||
| Volume | 289 | ??? | |||
| Density | 1.323 | ??? | |||
| pKa | 5.693 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 4 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 4 | ??? | |||
| nRing | 4 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 7 | ??? | |||
| fChar | 1 | ??? | |||
| nRig | 22 | ??? | |||
| Flexibility | 0.182 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 70.59 | ??? | |||
| logS | -4.317 | ??? | |||
| logP | 2.98 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.533 | ??? | |||
| SAscore | 3.125 | ??? | |||
| SCscore | 4.053 | ??? | |||
| Fsp3 | 0.059 | ??? | |||
| NPscore | -0.951 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.592 | ??? | |||
| MDCK Permeability | 5.4e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 91.444% | ??? | |||
| VD | 2.456 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 0.000% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | ++ | ??? | |||
| CYP1A2 substrate | -- | ??? | |||
| CYP2C9 inhibitor | -- | ??? | |||
| CYP2C9 substrate | + | ??? | |||
| CYP3A4 inhibitor | + | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 0.634 | ??? | |||
| T1/2 | 0.014 | ??? | |||
| Toxicity | |||||
| hERG Blockers | + | ??? | |||
| H-HT | -- | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | - | ??? | |||
| Carcinogencity | -- | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | - | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.531 | ??? | |||
| IGC50 | 2.229 | ??? | |||
| LC50FM | 5.552 | ??? | |||
| LC50DM | 8.346 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 1 alert(s) | ??? | |||
| Skin Sensitization Rule | 2 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 alert(s) | ??? | |||
| NonBiodegradable Rule | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
