2-(3-bromophenyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]quinoline-4-carboxamide
Formula:C21H13N4O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-(3-bromophenyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]quinoline-4-carboxamide is a drug-like molecule.
| MolName | 2-(3-bromophenyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]quinoline-4-carboxamide |
| MolecularFormula | C21H13N4O4Br |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2cc(-c3cccc(Br)c3)nc3ccccc23)=O)o1)=O |
| InChI | InChI=1S/C21H13BrN4O4/c22-14-5-3-4-13(10-14)19-11-17(16-6-1-2-7-18(16)24-19)21(27)25-23-12-15-8-9-20(30-15)26(28)29/h1-12H,(H,25,27) |
| InChIK | PBIZVZSALKGSCY-UHFFFAOYSA-N |
| TotalMolweight | 465.262 |
| Molweight | 465.262 |
| MonoisotopicMass | 464.012017 |
| CLogP | 4.6115 |
| CLogS | -7.706 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 312.1 |
| Relative PSA | 0.29321 |
| PolarSurfaceArea | 113.31 |
| Druglikeness | 1.2802 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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