[(E)-[amino-[3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate
Formula:C19H13N4O2Cl2F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-[3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[amino-[3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate |
| MolecularFormula | C19H13N4O2Cl2F3 |
| Smiles | N/C(/c1cccc(Cn(cn2)c(Cl)c2Cl)c1)=N/OC(c1ccc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C19H13Cl2F3N4O2/c20-15-16(21)28(10-26-15)9-11-2-1-3-13(8-11)17(25)27-30-18(29)12-4-6-14(7-5-12)19(22,23)24/h1-8,10H,9H2,(H2,25,27) |
| InChIK | YHLCNYRMKDBTGS-UHFFFAOYSA-N |
| TotalMolweight | 457.238 |
| Molweight | 457.238 |
| MonoisotopicMass | 456.036764 |
| CLogP | 4.9777 |
| CLogS | -4.58 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 314.04 |
| Relative PSA | 0.21545 |
| PolarSurfaceArea | 82.5 |
| Druglikeness | -7.0917 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,2-dihalo-alkene |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino-[3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate | 2 - [(E)-[amino-[3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate
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