6-chloro-2-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
Formula:C11H9N6O2Cl
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
6-chloro-2-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine is a drug-like molecule.
| MolName | 6-chloro-2-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine |
| MolecularFormula | C11H9N6O2Cl |
| Smiles | Nc1cc(Cl)nc(N/N=C\c2cc([N+]([O-])=O)ccc2)n1 |
| InChI | InChI=1S/C11H9ClN6O2/c12-9-5-10(13)16-11(15-9)17-14-6-7-2-1-3-8(4-7)18(19)20/h1-6H,(H3,13,15,16,17) |
| InChIK | YHCHZRZGDRYEHP-UHFFFAOYSA-N |
| TotalMolweight | 292.685 |
| Molweight | 292.685 |
| MonoisotopicMass | 292.047551 |
| CLogP | 2.7623 |
| CLogS | -3.976 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 214.37 |
| Relative PSA | 0.42263 |
| PolarSurfaceArea | 122.01 |
| Druglikeness | -3.1679 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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