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APOLLO-ZINC00057699

 MMsINC code: MMs00042245
Type: Neutral
Formula: C10H6ClF3N2
SMILES:   Clc1c([nH]nc1C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C10H6ClF3N2/c11-7-8(6-4-2-1-3-5-6)15-16-9(7)10(12,13)14/h1-5H,(H,15,16)

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Potential Energy
Epot(MMFF94)=58.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.619 g/mol  logS: -4.15986  SlogP: 4.0604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475782  Sterimol/B1: 2.84297  Sterimol/B2: 2.91912  Sterimol/B3: 3.66445
  Sterimol/B4: 3.9482  Sterimol/L: 12.6907 
 
 Surface and Volume Properties
  Accessible surface: 401.085  Positive charged surface: 142.802  Negative charged surface: 258.283  Volume: 189.75
  Hydrophobic surface: 239.941  Hydrophilic surface: 161.144
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.