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APOLLO-ZINC00082129

 MMsINC code: MMs00042454
Type: Neutral
Formula: C13H10ClF3N2O2
SMILES:   Clc1ccc(-n2ncc(C(OCC)=O)c2C(F)(F)F)cc1
InChI:   InChI=1/C13H10ClF3N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3

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Potential Energy
Epot(MMFF94)=55.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.682 g/mol  logS: -4.19149  SlogP: 4.0327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235772  Sterimol/B1: 2.51669  Sterimol/B2: 2.83531  Sterimol/B3: 3.32194
  Sterimol/B4: 4.57639  Sterimol/L: 17.351 
 
 Surface and Volume Properties
  Accessible surface: 502.757  Positive charged surface: 234.839  Negative charged surface: 267.917  Volume: 252.625
  Hydrophobic surface: 356.043  Hydrophilic surface: 146.714
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.