N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine
Formula:C14H8N5O3Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine is not a drug-like molecule.
| MolName | N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine |
| MolecularFormula | C14H8N5O3Cl3 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)o1)=O |
| InChI | InChI=1S/C14H8Cl3N5O3/c15-14(16,17)13-19-10-4-2-1-3-9(10)12(20-13)21-18-7-8-5-6-11(25-8)22(23)24/h1-7H,(H,19,20,21) |
| InChIK | ACVFVQSAKNMGLS-UHFFFAOYSA-N |
| TotalMolweight | 400.609 |
| Molweight | 400.609 |
| MonoisotopicMass | 398.969271 |
| CLogP | 5.1504 |
| CLogS | -6.881 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 271.39 |
| Relative PSA | 0.32956 |
| PolarSurfaceArea | 109.13 |
| Druglikeness | 0.66167 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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