1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-nitrophenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide
Formula:C17H12N10O4
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-nitrophenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-nitrophenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide |
| MolecularFormula | C17H12N10O4 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2ncccc2)=O)c1-c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C17H12N10O4/c18-15-16(24-31-23-15)26-14(10-4-3-6-12(8-10)27(29)30)13(21-25-26)17(28)22-20-9-11-5-1-2-7-19-11/h1-9H,(H2,18,23)(H,22,28) |
| InChIK | PCWAYPRCWWEJKG-UHFFFAOYSA-N |
| TotalMolweight | 420.348 |
| Molweight | 420.348 |
| MonoisotopicMass | 420.1043 |
| CLogP | 1.5771 |
| CLogS | -2.895 |
| H Acceptors | 14 |
| H Donors | 2 |
| TotalSurfaceArea | 311.39 |
| Relative PSA | 0.50589 |
| PolarSurfaceArea | 195.82 |
| Druglikeness | -3.0921 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-nitrophenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-nitrophenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide
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