3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide
Formula:C16H11N9O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide is not a drug-like molecule.
| MolName | 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide |
| MolecularFormula | C16H11N9O5 |
| Smiles | Nc1nonc1-n1nnc(-c2ccccc2)c1C(N/N=C\c1ccc([N+]([O-])=O)o1)=O |
| InChI | InChI=1S/C16H11N9O5/c17-14-15(22-30-21-14)24-13(12(19-23-24)9-4-2-1-3-5-9)16(26)20-18-8-10-6-7-11(29-10)25(27)28/h1-8H,(H2,17,21)(H,20,26) |
| InChIK | HXNIASXRZXNJTG-UHFFFAOYSA-N |
| TotalMolweight | 409.321 |
| Molweight | 409.321 |
| MonoisotopicMass | 409.088316 |
| CLogP | 2.0641 |
| CLogS | -3.873 |
| H Acceptors | 14 |
| H Donors | 2 |
| TotalSurfaceArea | 302.32 |
| Relative PSA | 0.53146 |
| PolarSurfaceArea | 196.07 |
| Druglikeness | 0.23581 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide | 2 - 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide
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