4,6-dimorpholin-4-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3,5-triazin-2-amine
Formula:C18H22N8O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4,6-dimorpholin-4-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | 4,6-dimorpholin-4-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3,5-triazin-2-amine |
| MolecularFormula | C18H22N8O4 |
| Smiles | [O-][N+](c1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1)=O |
| InChI | InChI=1S/C18H22N8O4/c27-26(28)15-3-1-2-14(12-15)13-19-23-16-20-17(24-4-8-29-9-5-24)22-18(21-16)25-6-10-30-11-7-25/h1-3,12-13H,4-11H2,(H,20,21,22,23) |
| InChIK | CHZFBOXTZLDXES-UHFFFAOYSA-N |
| TotalMolweight | 414.425 |
| Molweight | 414.425 |
| MonoisotopicMass | 414.176402 |
| CLogP | 2.1677 |
| CLogS | -4.001 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 312.87 |
| Relative PSA | 0.36245 |
| PolarSurfaceArea | 133.82 |
| Druglikeness | -1.8712 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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