6-N-benzyl-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
Formula:C23H20N8O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-N-benzyl-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is not a drug-like molecule.
| MolName | 6-N-benzyl-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine |
| MolecularFormula | C23H20N8O2 |
| Smiles | [O-][N+](c1cc(/C=N\Nc2nc(Nc3ccccc3)nc(NCc3ccccc3)n2)ccc1)=O |
| InChI | InChI=1S/C23H20N8O2/c32-31(33)20-13-7-10-18(14-20)16-25-30-23-28-21(24-15-17-8-3-1-4-9-17)27-22(29-23)26-19-11-5-2-6-12-19/h1-14,16H,15H2,(H3,24,26,27,28,29,30) |
| InChIK | PHCLMOYIMAAXCX-UHFFFAOYSA-N |
| TotalMolweight | 440.466 |
| Molweight | 440.466 |
| MonoisotopicMass | 440.170922 |
| CLogP | 5.4252 |
| CLogS | -6.756 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 345.39 |
| Relative PSA | 0.31622 |
| PolarSurfaceArea | 132.94 |
| Druglikeness | -2.5075 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-N-benzyl-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine | 2 - 6-N-benzyl-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off