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PEAKDALE-ZINC01504623

 MMsINC code: MMs02613787
Type: Neutral
Formula: C16H10ClF3N2O
SMILES:   Clc1ccc(cc1)-c1cn(nc1)-c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C16H10ClF3N2O/c17-13-3-1-11(2-4-13)12-9-21-22(10-12)14-5-7-15(8-6-14)23-16(18,19)20/h1-10H

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Potential Energy
Epot(MMFF94)=80.3282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.716 g/mol  logS: -5.88879  SlogP: 5.5112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00453103  Sterimol/B1: 2.63639  Sterimol/B2: 2.64076  Sterimol/B3: 3.51198
  Sterimol/B4: 5.3279  Sterimol/L: 18.3796 
 
 Surface and Volume Properties
  Accessible surface: 531.825  Positive charged surface: 189.17  Negative charged surface: 342.655  Volume: 279.25
  Hydrophobic surface: 386.263  Hydrophilic surface: 145.562
 
 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
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Ions/Tautomers related molecules: no related molecules available.