N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-nitropyridin-2-amine
Formula:C17H12N6O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-nitropyridin-2-amine is a drug-like molecule.
| MolName | N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-nitropyridin-2-amine |
| MolecularFormula | C17H12N6O3S |
| Smiles | [O-][N+](c(cc1)cnc1N/N=C\c(o1)ccc1Sc1nc(cccc2)c2[nH]1)=O |
| InChI | InChI=1S/C17H12N6O3S/c24-23(25)11-5-7-15(18-9-11)22-19-10-12-6-8-16(26-12)27-17-20-13-3-1-2-4-14(13)21-17/h1-10H,(H,18,22)(H,20,21) |
| InChIK | ZQYRWTMGGVWCBZ-UHFFFAOYSA-N |
| TotalMolweight | 380.387 |
| Molweight | 380.387 |
| MonoisotopicMass | 380.069159 |
| CLogP | 4.0483 |
| CLogS | -4.55 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 281.54 |
| Relative PSA | 0.42949 |
| PolarSurfaceArea | 150.22 |
| Druglikeness | -0.29777 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-nitropyridin-2-amine | 2 - N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-nitropyridin-2-amine
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