1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dinitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
Formula:C18H12N10O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dinitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dinitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide |
| MolecularFormula | C18H12N10O6 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(ccc([N+]([O-])=O)c2)c2[N+]([O-])=O)=O)c1-c1ccccc1 |
| InChI | InChI=1S/C18H12N10O6/c19-16-17(24-34-23-16)26-15(10-4-2-1-3-5-10)14(21-25-26)18(29)22-20-9-11-6-7-12(27(30)31)8-13(11)28(32)33/h1-9H,(H2,19,23)(H,22,29) |
| InChIK | TUOVHEHPOJDPKM-UHFFFAOYSA-N |
| TotalMolweight | 464.357 |
| Molweight | 464.357 |
| MonoisotopicMass | 464.09413 |
| CLogP | 1.6024 |
| CLogS | -4.126 |
| H Acceptors | 16 |
| H Donors | 2 |
| TotalSurfaceArea | 336.3 |
| Relative PSA | 0.52626 |
| PolarSurfaceArea | 228.75 |
| Druglikeness | -3.0921 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 16 |
| Electronegative Atoms | 16 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dinitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dinitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
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