5-nitro-4-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrimidine-4,6-diamine
Formula:C11H9N7O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-4-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrimidine-4,6-diamine is not a drug-like molecule.
| MolName | 5-nitro-4-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrimidine-4,6-diamine |
| MolecularFormula | C11H9N7O4 |
| Smiles | Nc1ncnc(N/N=C\c(cc2)ccc2[N+]([O-])=O)c1[N+]([O-])=O |
| InChI | InChI=1S/C11H9N7O4/c12-10-9(18(21)22)11(14-6-13-10)16-15-5-7-1-3-8(4-2-7)17(19)20/h1-6H,(H3,12,13,14,16) |
| InChIK | IHOINXNQPOYIDF-UHFFFAOYSA-N |
| TotalMolweight | 303.237 |
| Molweight | 303.237 |
| MonoisotopicMass | 303.071603 |
| CLogP | 1.46 |
| CLogS | -4.191 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 222.62 |
| Relative PSA | 0.54362 |
| PolarSurfaceArea | 167.83 |
| Druglikeness | -3.2058 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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