N-[(Z)-(3-nitrophenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine
Formula:C16H10N5O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine is a drug-like molecule.
| MolName | N-[(Z)-(3-nitrophenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine |
| MolecularFormula | C16H10N5O2F3 |
| Smiles | [O-][N+](c1cccc(/C=N\Nc2nc(C(F)(F)F)nc3ccccc23)c1)=O |
| InChI | InChI=1S/C16H10F3N5O2/c17-16(18,19)15-21-13-7-2-1-6-12(13)14(22-15)23-20-9-10-4-3-5-11(8-10)24(25)26/h1-9H,(H,21,22,23) |
| InChIK | XNYGPCPHTYWRMD-UHFFFAOYSA-N |
| TotalMolweight | 361.282 |
| Molweight | 361.282 |
| MonoisotopicMass | 361.078659 |
| CLogP | 4.7622 |
| CLogS | -4.693 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 254.49 |
| Relative PSA | 0.296 |
| PolarSurfaceArea | 95.99 |
| Druglikeness | -10.322 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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