3-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
Formula:C13H11N7O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
3-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine is a drug-like molecule.
| MolName | 3-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine |
| MolecularFormula | C13H11N7O3 |
| Smiles | Nn1c(N/N=C\c2ccc(-c3cccc([N+]([O-])=O)c3)o2)nnc1 |
| InChI | InChI=1S/C13H11N7O3/c14-19-8-16-18-13(19)17-15-7-11-4-5-12(23-11)9-2-1-3-10(6-9)20(21)22/h1-8H,14H2,(H,17,18) |
| InChIK | UYMDMQBJRFMIRE-UHFFFAOYSA-N |
| TotalMolweight | 313.276 |
| Molweight | 313.276 |
| MonoisotopicMass | 313.092338 |
| CLogP | 3.1166 |
| CLogS | -6.674 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 237.6 |
| Relative PSA | 0.46961 |
| PolarSurfaceArea | 140.08 |
| Druglikeness | -1.1852 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine | 2 - 3-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
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