1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-pyridin-3-ylmethylideneamino]triazole-4-carboxamide
Formula:C19H17N11O3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-pyridin-3-ylmethylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-pyridin-3-ylmethylideneamino]triazole-4-carboxamide |
| MolecularFormula | C19H17N11O3 |
| Smiles | NC(c(cccc1)c1NCc1c(C(N/N=C\c2cnccc2)=O)nnn1-c1nonc1N)=O |
| InChI | InChI=1S/C19H17N11O3/c20-16-18(28-33-27-16)30-14(10-23-13-6-2-1-5-12(13)17(21)31)15(25-29-30)19(32)26-24-9-11-4-3-7-22-8-11/h1-9,23H,10H2,(H2,20,27)(H2,21,31)(H,26,32) |
| InChIK | ODYAESAIFITWPY-UHFFFAOYSA-N |
| TotalMolweight | 447.418 |
| Molweight | 447.418 |
| MonoisotopicMass | 447.151584 |
| CLogP | 0.9009 |
| CLogS | -2.129 |
| H Acceptors | 14 |
| H Donors | 4 |
| TotalSurfaceArea | 339.21 |
| Relative PSA | 0.49197 |
| PolarSurfaceArea | 205.12 |
| Druglikeness | 2.7543 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 6 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-pyridin-3-ylmethylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-pyridin-3-ylmethylideneamino]triazole-4-carboxamide
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