2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
Formula:C21H17N10O5
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoate is not a drug-like molecule.
| MolName | 2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoate |
| MolecularFormula | C21H17N10O5 |
| Smiles | NC(c(cccc1)c1NCc1c(C(N/N=C\c(cccc2)c2C([O-])=O)=O)nnn1-c1nonc1N)=O |
| InChI | InChI=1S/C21H18N10O5/c22-17-19(29-36-28-17)31-15(10-24-14-8-4-3-7-13(14)18(23)32)16(26-30-31)20(33)27-25-9-11-5-1-2-6-12(11)21(34)35/h1-9,24H,10H2,(H2,22,28)(H2,23,32)(H,27,33)(H,34,35)/p-1 |
| InChIK | TXAGUNCBFLWGIG-UHFFFAOYSA-M |
| TotalMolweight | 489.431 |
| Molweight | 489.431 |
| MonoisotopicMass | 489.13834 |
| CLogP | -0.6891 |
| CLogS | -2.937 |
| H Acceptors | 15 |
| H Donors | 4 |
| TotalSurfaceArea | 365.73 |
| Relative PSA | 0.501 |
| PolarSurfaceArea | 232.36 |
| Druglikeness | 2.7976 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoate | 2 - 2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
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