4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
Formula:C22H17N9O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is not a drug-like molecule.
| MolName | 4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine |
| MolecularFormula | C22H17N9O4 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc(cc3)ccc3[N+]([O-])=O)n2)cc1)=O |
| InChI | InChI=1S/C22H17N9O4/c32-30(33)18-10-6-15(7-11-18)14-23-29-22-27-20(24-16-4-2-1-3-5-16)26-21(28-22)25-17-8-12-19(13-9-17)31(34)35/h1-14H,(H3,24,25,26,27,28,29) |
| InChIK | VKORIWMVLWJXOC-UHFFFAOYSA-N |
| TotalMolweight | 471.436 |
| Molweight | 471.436 |
| MonoisotopicMass | 471.140351 |
| CLogP | 4.9689 |
| CLogS | -7.411 |
| H Acceptors | 13 |
| H Donors | 3 |
| TotalSurfaceArea | 355.3 |
| Relative PSA | 0.39302 |
| PolarSurfaceArea | 178.76 |
| Druglikeness | -2.9492 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine | 2 - 4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
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