N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]quinolin-8-amine
Formula:C17H12N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]quinolin-8-amine is a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]quinolin-8-amine |
| MolecularFormula | C17H12N4O4 |
| Smiles | [O-][N+](c1c(/C=N\Nc2cccc3cccnc23)cc2OCOc2c1)=O |
| InChI | InChI=1S/C17H12N4O4/c22-21(23)14-8-16-15(24-10-25-16)7-12(14)9-19-20-13-5-1-3-11-4-2-6-18-17(11)13/h1-9,20H,10H2 |
| InChIK | FYPOYFYBLQWHIS-UHFFFAOYSA-N |
| TotalMolweight | 336.306 |
| Molweight | 336.306 |
| MonoisotopicMass | 336.085856 |
| CLogP | 4.3467 |
| CLogS | -5.026 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 246.53 |
| Relative PSA | 0.34219 |
| PolarSurfaceArea | 101.56 |
| Druglikeness | -3.3425 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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