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APOLLO-ZINC04329288

 MMsINC code: MMs00059021
Type: Neutral
Formula: C12H6ClF7N2
SMILES:   Clc1c([nH]nc1C(F)(F)C(F)(F)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C12H6ClF7N2/c13-7-8(6-4-2-1-3-5-6)21-22-9(7)10(14,15)11(16,17)12(18,19)20/h1-5H,(H,21,22)

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Potential Energy
Epot(MMFF94)=69.2092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.633 g/mol  logS: -5.56654  SlogP: 6.1708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377748  Sterimol/B1: 3.03557  Sterimol/B2: 3.16336  Sterimol/B3: 3.82283
  Sterimol/B4: 3.87378  Sterimol/L: 15.2732 
 
 Surface and Volume Properties
  Accessible surface: 471.603  Positive charged surface: 139.823  Negative charged surface: 331.78  Volume: 237.125
  Hydrophobic surface: 237.914  Hydrophilic surface: 233.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.