2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
Formula:C23H18N8O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine |
| MolecularFormula | C23H18N8O4 |
| Smiles | [O-][N+](c1c(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc2OCOc2c1)=O |
| InChI | InChI=1S/C23H18N8O4/c32-31(33)18-12-20-19(34-14-35-20)11-15(18)13-24-30-23-28-21(25-16-7-3-1-4-8-16)27-22(29-23)26-17-9-5-2-6-10-17/h1-13H,14H2,(H3,25,26,27,28,29,30) |
| InChIK | DONLEWNHMMOKBG-UHFFFAOYSA-N |
| TotalMolweight | 470.448 |
| Molweight | 470.448 |
| MonoisotopicMass | 470.145102 |
| CLogP | 6.0019 |
| CLogS | -7.662 |
| H Acceptors | 12 |
| H Donors | 3 |
| TotalSurfaceArea | 351.89 |
| Relative PSA | 0.36722 |
| PolarSurfaceArea | 151.4 |
| Druglikeness | -3.1482 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 4 |
| Symmetricatoms | 11 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine | 2 - 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
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