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PUBCHEM-ZINC05425279

 MMsINC code: MMs03266441
Type: Neutral
Formula: C8H3ClF3IN2
SMILES:   Ic1cc(Cl)c2nc([nH]c2c1)C(F)(F)F
InChI:   InChI=1/C8H3ClF3IN2/c9-4-1-3(13)2-5-6(4)15-7(14-5)8(10,11)12/h1-2H,(H,14,15)

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Potential Energy
Epot(MMFF94)=42.7933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.477 g/mol  logS: -4.41876  SlogP: 4.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022217  Sterimol/B1: 2.42962  Sterimol/B2: 2.66791  Sterimol/B3: 2.7686
  Sterimol/B4: 6.56619  Sterimol/L: 12.1491 
 
 Surface and Volume Properties
  Accessible surface: 408.068  Positive charged surface: 86.3342  Negative charged surface: 321.734  Volume: 189.25
  Hydrophobic surface: 256.291  Hydrophilic surface: 151.777
 
 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.