N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)-1H-imidazole-4-carboxamide
Formula:C18H13N7O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)-1H-imidazole-4-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)-1H-imidazole-4-carboxamide |
| MolecularFormula | C18H13N7O6 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2c(C(N(C3)c(cccc4)c4NC3=O)=O)[nH]cn2)=O)o1)=O |
| InChI | InChI=1S/C18H13N7O6/c26-13-8-24(12-4-2-1-3-11(12)22-13)18(28)16-15(19-9-20-16)17(27)23-21-7-10-5-6-14(31-10)25(29)30/h1-7,9H,8H2,(H,19,20)(H,22,26)(H,23,27) |
| InChIK | LQSWCFCCIYJBTK-UHFFFAOYSA-N |
| TotalMolweight | 423.344 |
| Molweight | 423.344 |
| MonoisotopicMass | 423.092733 |
| CLogP | 0.2591 |
| CLogS | -4.927 |
| H Acceptors | 13 |
| H Donors | 3 |
| TotalSurfaceArea | 305.96 |
| Relative PSA | 0.47911 |
| PolarSurfaceArea | 178.51 |
| Druglikeness | 6.094 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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