4-N-benzyl-6-morpholin-4-yl-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
Formula:C21H22N8O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-N-benzyl-6-morpholin-4-yl-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 4-N-benzyl-6-morpholin-4-yl-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C21H22N8O3 |
| Smiles | [O-][N+](c1c(/C=N\Nc2nc(N3CCOCC3)nc(NCc3ccccc3)n2)cccc1)=O |
| InChI | InChI=1S/C21H22N8O3/c30-29(31)18-9-5-4-8-17(18)15-23-27-20-24-19(22-14-16-6-2-1-3-7-16)25-21(26-20)28-10-12-32-13-11-28/h1-9,15H,10-14H2,(H2,22,24,25,26,27) |
| InChIK | ATBDMBDWPJWXCB-UHFFFAOYSA-N |
| TotalMolweight | 434.459 |
| Molweight | 434.459 |
| MonoisotopicMass | 434.181487 |
| CLogP | 3.5638 |
| CLogS | -5.281 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 336.01 |
| Relative PSA | 0.33127 |
| PolarSurfaceArea | 133.38 |
| Druglikeness | -1.6581 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-N-benzyl-6-morpholin-4-yl-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine | 2 - 4-N-benzyl-6-morpholin-4-yl-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
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