1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(3-fluorophenyl)methylideneamino]triazole-4-carboxamide
Formula:C20H17N10O3F
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(3-fluorophenyl)methylideneamino]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)-(3-fluorophenyl)methylideneamino]triazole-4-carboxamide |
| MolecularFormula | C20H17N10O3F |
| Smiles | NC(c(cccc1)c1NCc1c(C(N/N=C\c2cccc(F)c2)=O)nnn1-c1nonc1N)=O |
| InChI | InChI=1S/C20H17FN10O3/c21-12-5-3-4-11(8-12)9-25-27-20(33)16-15(31(30-26-16)19-17(22)28-34-29-19)10-24-14-7-2-1-6-13(14)18(23)32/h1-9,24H,10H2,(H2,22,28)(H2,23,32)(H,27,33) |
| InChIK | MTCQYQVINLUAEB-UHFFFAOYSA-N |
| TotalMolweight | 464.42 |
| Molweight | 464.42 |
| MonoisotopicMass | 464.146913 |
| CLogP | 2.0026 |
| CLogS | -3.238 |
| H Acceptors | 13 |
| H Donors | 4 |
| TotalSurfaceArea | 346.8 |
| Relative PSA | 0.44957 |
| PolarSurfaceArea | 192.23 |
| Druglikeness | 1.4143 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| 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 | 5 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(3-fluorophenyl)methylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(3-fluorophenyl)methylideneamino]triazole-4-carboxamide
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