6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine
Formula:C21H20N8O5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C21H20N8O5 |
| Smiles | [O-][N+](c1c(/C=N\Nc2nc(N3CCOCC3)nc(Nc3ccccc3)n2)cc2OCOc2c1)=O |
| InChI | InChI=1S/C21H20N8O5/c30-29(31)16-11-18-17(33-13-34-18)10-14(16)12-22-27-20-24-19(23-15-4-2-1-3-5-15)25-21(26-20)28-6-8-32-9-7-28/h1-5,10-12H,6-9,13H2,(H2,23,24,25,26,27) |
| InChIK | LVVDRXIPMDROJG-UHFFFAOYSA-N |
| TotalMolweight | 464.441 |
| Molweight | 464.441 |
| MonoisotopicMass | 464.155667 |
| CLogP | 4.1405 |
| CLogS | -6.187 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 342.51 |
| Relative PSA | 0.38338 |
| PolarSurfaceArea | 151.84 |
| Druglikeness | -1.7936 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine | 2 - 6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine
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