5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]pyrimidine-2,4,6-triamine
Formula:C11H11N9O4
Mutagenic:none
Tumorigenic:low
Reproductive Effective:none
5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]pyrimidine-2,4,6-triamine is not a drug-like molecule.
| MolName | 5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]pyrimidine-2,4,6-triamine |
| MolecularFormula | C11H11N9O4 |
| Smiles | Nc1nc(N)nc(N)c1/C=N\Nc(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C11H11N9O4/c12-9-6(10(13)17-11(14)16-9)4-15-18-7-2-1-5(19(21)22)3-8(7)20(23)24/h1-4,18H,(H6,12,13,14,16,17) |
| InChIK | GITOXGUFZIWIKT-UHFFFAOYSA-N |
| TotalMolweight | 333.267 |
| Molweight | 333.267 |
| MonoisotopicMass | 333.093401 |
| CLogP | 0.1341 |
| CLogS | -4.614 |
| H Acceptors | 13 |
| H Donors | 4 |
| TotalSurfaceArea | 239.66 |
| Relative PSA | 0.6324 |
| PolarSurfaceArea | 219.87 |
| Druglikeness | -3.2058 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; 1,3-diamino-aryl; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]pyrimidine-2,4,6-triamine | 2 - 5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]pyrimidine-2,4,6-triamine
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