logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


LOPAC-ZINC02391787

 MMsINC code: MMs02125643
Type: Neutral
Formula: C17H12ClF3N2O
SMILES:   Clc1ccc(cc1)-c1n(nc(c1)C(F)(F)F)-c1ccc(OC)cc1
InChI:   InChI=1/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=123.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.743 g/mol  logS: -5.92811  SlogP: 5.5316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684856  Sterimol/B1: 2.53298  Sterimol/B2: 3.62121  Sterimol/B3: 4.49931
  Sterimol/B4: 8.26154  Sterimol/L: 14.6766 
 
 Surface and Volume Properties
  Accessible surface: 549.008  Positive charged surface: 236.266  Negative charged surface: 312.742  Volume: 293.875
  Hydrophobic surface: 408.752  Hydrophilic surface: 140.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.