1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
Formula:C18H16N10O3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-thiophen-2-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)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide |
| MolecularFormula | C18H16N10O3S |
| Smiles | NC(c(cccc1)c1NCc1c(C(N/N=C\c2cccs2)=O)nnn1-c1nonc1N)=O |
| InChI | InChI=1S/C18H16N10O3S/c19-15-17(26-31-25-15)28-13(9-21-12-6-2-1-5-11(12)16(20)29)14(23-27-28)18(30)24-22-8-10-4-3-7-32-10/h1-8,21H,9H2,(H2,19,25)(H2,20,29)(H,24,30) |
| InChIK | QNDNIRYULPMSDL-UHFFFAOYSA-N |
| TotalMolweight | 452.458 |
| Molweight | 452.458 |
| MonoisotopicMass | 452.112755 |
| CLogP | 1.7684 |
| CLogS | -2.934 |
| H Acceptors | 13 |
| H Donors | 4 |
| TotalSurfaceArea | 336.39 |
| Relative PSA | 0.524 |
| PolarSurfaceArea | 220.47 |
| Druglikeness | 4.0253 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
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