1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
Formula:C18H13N9O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide |
| MolecularFormula | C18H13N9O4 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2cccc([N+]([O-])=O)c2)=O)c1-c1ccccc1 |
| InChI | InChI=1S/C18H13N9O4/c19-16-17(24-31-23-16)26-15(12-6-2-1-3-7-12)14(21-25-26)18(28)22-20-10-11-5-4-8-13(9-11)27(29)30/h1-10H,(H2,19,23)(H,22,28) |
| InChIK | BTKBTIGTRGBVGD-UHFFFAOYSA-N |
| TotalMolweight | 419.36 |
| Molweight | 419.36 |
| MonoisotopicMass | 419.109051 |
| CLogP | 2.524 |
| CLogS | -3.666 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 312.63 |
| Relative PSA | 0.4688 |
| PolarSurfaceArea | 182.93 |
| Druglikeness | -3.0921 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
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