2-N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
Formula:C21H18N8O3BrF3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C21H18N8O3BrF3 |
| Smiles | [O-][N+](c(cc(/C=N\Nc1nc(N2CCOCC2)nc(Nc2cc(C(F)(F)F)ccc2)n1)cc1)c1Br)=O |
| InChI | InChI=1S/C21H18BrF3N8O3/c22-16-5-4-13(10-17(16)33(34)35)12-26-31-19-28-18(29-20(30-19)32-6-8-36-9-7-32)27-15-3-1-2-14(11-15)21(23,24)25/h1-5,10-12H,6-9H2,(H2,27,28,29,30,31) |
| InChIK | HMUVYTAUMXQWKP-UHFFFAOYSA-N |
| TotalMolweight | 567.325 |
| Molweight | 567.325 |
| MonoisotopicMass | 566.063732 |
| CLogP | 5.6026 |
| CLogS | -7.088 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 370.34 |
| Relative PSA | 0.30056 |
| PolarSurfaceArea | 133.38 |
| Druglikeness | -10.714 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| 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 |
Click to Load Molecule:
1 - 2-N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
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