4,6-dimorpholin-4-yl-N-[(Z)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3,5-triazin-2-amine
Formula:C25H25N8O5F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4,6-dimorpholin-4-yl-N-[(Z)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | 4,6-dimorpholin-4-yl-N-[(Z)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3,5-triazin-2-amine |
| MolecularFormula | C25H25N8O5F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1Oc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)=O |
| InChI | InChI=1S/C25H25F3N8O5/c26-25(27,28)18-3-6-21(20(15-18)36(37)38)41-19-4-1-17(2-5-19)16-29-33-22-30-23(34-7-11-39-12-8-34)32-24(31-22)35-9-13-40-14-10-35/h1-6,15-16H,7-14H2,(H,30,31,32,33) |
| InChIK | VCPKHOKRVIGHIF-UHFFFAOYSA-N |
| TotalMolweight | 574.519 |
| Molweight | 574.519 |
| MonoisotopicMass | 574.190001 |
| CLogP | 4.4116 |
| CLogS | -7.076 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 412.09 |
| Relative PSA | 0.29945 |
| PolarSurfaceArea | 143.05 |
| Druglikeness | -9.0612 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5122 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 16 |
| Electronegative Atoms | 16 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| Symmetricatoms | 14 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4,6-dimorpholin-4-yl-N-[(Z)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3,5-triazin-2-amine | 2 - 4,6-dimorpholin-4-yl-N-[(Z)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3,5-triazin-2-amine
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