2-N-[(Z)-benzylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C21H22N8O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-benzylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-benzylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C21H22N8O2 |
| Smiles | [O-][N+](c(cc1)ccc1Nc1nc(N2CCCCC2)nc(N/N=C\c2ccccc2)n1)=O |
| InChI | InChI=1S/C21H22N8O2/c30-29(31)18-11-9-17(10-12-18)23-19-24-20(27-22-15-16-7-3-1-4-8-16)26-21(25-19)28-13-5-2-6-14-28/h1,3-4,7-12,15H,2,5-6,13-14H2,(H2,23,24,25,26,27) |
| InChIK | PQFQFGOYROWXNY-UHFFFAOYSA-N |
| TotalMolweight | 418.46 |
| Molweight | 418.46 |
| MonoisotopicMass | 418.186572 |
| CLogP | 5.1931 |
| CLogS | -6.365 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 326.01 |
| Relative PSA | 0.31076 |
| PolarSurfaceArea | 124.15 |
| Druglikeness | -2.3835 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-N-[(Z)-benzylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-benzylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
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