1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide
Formula:C18H16N10O2
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-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-(anilinomethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide |
| MolecularFormula | C18H16N10O2 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2ncccc2)=O)c1CNc1ccccc1 |
| InChI | InChI=1S/C18H16N10O2/c19-16-17(26-30-25-16)28-14(11-21-12-6-2-1-3-7-12)15(23-27-28)18(29)24-22-10-13-8-4-5-9-20-13/h1-10,21H,11H2,(H2,19,25)(H,24,29) |
| InChIK | NJSDOQXBHJCBCR-UHFFFAOYSA-N |
| TotalMolweight | 404.393 |
| Molweight | 404.393 |
| MonoisotopicMass | 404.14577 |
| CLogP | 1.8676 |
| CLogS | -2.064 |
| H Acceptors | 12 |
| H Donors | 3 |
| TotalSurfaceArea | 312.94 |
| Relative PSA | 0.4428 |
| PolarSurfaceArea | 162.03 |
| Druglikeness | 2.4123 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 6 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide
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