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APOLLO-ZINC02152591

 MMsINC code: MMs00050604
Type: Neutral
Formula: C11H8ClF3N2O2
SMILES:   Clc1ccc(nc1)N\C=C(\C(=O)C(F)(F)F)/C(=O)C
InChI:   InChI=1/C11H8ClF3N2O2/c1-6(18)8(10(19)11(13,14)15)5-17-9-3-2-7(12)4-16-9/h2-5H,1H3,(H,16,17)/b8-5-

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Potential Energy
Epot(MMFF94)=73.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.644 g/mol  logS: -3.00396  SlogP: 3.1711  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286565  Sterimol/B1: 2.9862  Sterimol/B2: 3.25065  Sterimol/B3: 3.30022
  Sterimol/B4: 5.81335  Sterimol/L: 14.4326 
 
 Surface and Volume Properties
  Accessible surface: 462.51  Positive charged surface: 163.304  Negative charged surface: 299.206  Volume: 222.625
  Hydrophobic surface: 266.545  Hydrophilic surface: 195.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.