6-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylpyrimidin-4-amine
Formula:C17H12N5O2Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
6-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylpyrimidin-4-amine is not a drug-like molecule.
| MolName | 6-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylpyrimidin-4-amine |
| MolecularFormula | C17H12N5O2Cl |
| Smiles | [O-][N+](c1cccc(/C=N\Nc2cc(Cl)nc(-c3ccccc3)n2)c1)=O |
| InChI | InChI=1S/C17H12ClN5O2/c18-15-10-16(21-17(20-15)13-6-2-1-3-7-13)22-19-11-12-5-4-8-14(9-12)23(24)25/h1-11H,(H,20,21,22) |
| InChIK | NBDFCTWILRCDQF-UHFFFAOYSA-N |
| TotalMolweight | 353.768 |
| Molweight | 353.768 |
| MonoisotopicMass | 353.067952 |
| CLogP | 5.0539 |
| CLogS | -5.774 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 265.61 |
| Relative PSA | 0.28361 |
| PolarSurfaceArea | 95.99 |
| Druglikeness | -3.1042 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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