N-[(Z)-(3-nitrophenyl)methylideneamino]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
Formula:C16H11N7O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-nitrophenyl)methylideneamino]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is a drug-like molecule.
| MolName | N-[(Z)-(3-nitrophenyl)methylideneamino]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine |
| MolecularFormula | C16H11N7O2 |
| Smiles | [O-][N+](c1cc(/C=N\Nc2nc(cccc3)c3n3c2nnc3)ccc1)=O |
| InChI | InChI=1S/C16H11N7O2/c24-23(25)12-5-3-4-11(8-12)9-17-20-15-16-21-18-10-22(16)14-7-2-1-6-13(14)19-15/h1-10H,(H,19,20) |
| InChIK | VERVUXUHHJLLBD-UHFFFAOYSA-N |
| TotalMolweight | 333.31 |
| Molweight | 333.31 |
| MonoisotopicMass | 333.097423 |
| CLogP | 3.091 |
| CLogS | -6.151 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 249.04 |
| Relative PSA | 0.37845 |
| PolarSurfaceArea | 113.29 |
| Druglikeness | -1.5809 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(3-nitrophenyl)methylideneamino]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine | 2 - N-[(Z)-(3-nitrophenyl)methylideneamino]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
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