1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
Formula:C23H17N9O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide |
| MolecularFormula | C23H17N9O6 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2ccc(-c(cc3)ccc3[N+]([O-])=O)o2)=O)c1COc1ccccc1 |
| InChI | InChI=1S/C23H17N9O6/c24-21-22(29-38-28-21)31-18(13-36-16-4-2-1-3-5-16)20(26-30-31)23(33)27-25-12-17-10-11-19(37-17)14-6-8-15(9-7-14)32(34)35/h1-12H,13H2,(H2,24,28)(H,27,33) |
| InChIK | UVRBHIDAFOLGFP-UHFFFAOYSA-N |
| TotalMolweight | 515.445 |
| Molweight | 515.445 |
| MonoisotopicMass | 515.130181 |
| CLogP | 3.1148 |
| CLogS | -4.713 |
| H Acceptors | 15 |
| H Donors | 2 |
| TotalSurfaceArea | 385.84 |
| Relative PSA | 0.44233 |
| PolarSurfaceArea | 205.3 |
| Druglikeness | -1.434 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55263 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
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