5-(4-nitrophenyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
Formula:C17H12N6O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-(4-nitrophenyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrimidin-2-amine is a drug-like molecule.
| MolName | 5-(4-nitrophenyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrimidin-2-amine |
| MolecularFormula | C17H12N6O4 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc(nc2)ncc2-c(cc2)ccc2[N+]([O-])=O)cc1)=O |
| InChI | InChI=1S/C17H12N6O4/c24-22(25)15-5-1-12(2-6-15)9-20-21-17-18-10-14(11-19-17)13-3-7-16(8-4-13)23(26)27/h1-11H,(H,18,19,21) |
| InChIK | PXBOQLAXPUDEMP-UHFFFAOYSA-N |
| TotalMolweight | 364.32 |
| Molweight | 364.32 |
| MonoisotopicMass | 364.092004 |
| CLogP | 3.4632 |
| CLogS | -5.422 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 273.86 |
| Relative PSA | 0.38615 |
| PolarSurfaceArea | 141.81 |
| Druglikeness | -3.1321 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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