2-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
Formula:C22H18N8O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine |
| MolecularFormula | C22H18N8O2 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1)=O |
| InChI | InChI=1S/C22H18N8O2/c31-30(32)19-13-11-16(12-14-19)15-23-29-22-27-20(24-17-7-3-1-4-8-17)26-21(28-22)25-18-9-5-2-6-10-18/h1-15H,(H3,24,25,26,27,28,29) |
| InChIK | HLFSFKDCLFFWDN-UHFFFAOYSA-N |
| TotalMolweight | 426.439 |
| Molweight | 426.439 |
| MonoisotopicMass | 426.155272 |
| CLogP | 5.8905 |
| CLogS | -6.951 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 331.63 |
| Relative PSA | 0.32934 |
| PolarSurfaceArea | 132.94 |
| Druglikeness | -2.9492 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Symmetricatoms | 13 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine | 2 - 2-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
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