4-N-[(Z)-(4-bromophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
Formula:C11H9N6O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-N-[(Z)-(4-bromophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine is a drug-like molecule.
| MolName | 4-N-[(Z)-(4-bromophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine |
| MolecularFormula | C11H9N6O2Br |
| Smiles | Nc(ncnc1N/N=C\c(cc2)ccc2Br)c1[N+]([O-])=O |
| InChI | InChI=1S/C11H9BrN6O2/c12-8-3-1-7(2-4-8)5-16-17-11-9(18(19)20)10(13)14-6-15-11/h1-6H,(H3,13,14,15,17) |
| InChIK | IMWRNNTYACCMJV-UHFFFAOYSA-N |
| TotalMolweight | 337.136 |
| Molweight | 337.136 |
| MonoisotopicMass | 335.997035 |
| CLogP | 3.1068 |
| CLogS | -4.565 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 217.58 |
| Relative PSA | 0.4164 |
| PolarSurfaceArea | 122.01 |
| Druglikeness | -4.9958 |
| Mutagenic | none |
| 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 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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