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PUBCHEM-ZINC00641398

 MMsINC code: MMs02718404
Type: Neutral
Formula: C13H9F2IN2O
SMILES:   Ic1ccc(NC(=O)Nc2cc(F)ccc2F)cc1
InChI:   InChI=1/C13H9F2IN2O/c14-8-1-6-11(15)12(7-8)18-13(19)17-10-4-2-9(16)3-5-10/h1-7H,(H2,17,18,19)

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Potential Energy
Epot(MMFF94)=53.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.128 g/mol  logS: -4.83353  SlogP: 4.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371203  Sterimol/B1: 2.14145  Sterimol/B2: 3.54172  Sterimol/B3: 3.61444
  Sterimol/B4: 4.36829  Sterimol/L: 16.1596 
 
 Surface and Volume Properties
  Accessible surface: 491.948  Positive charged surface: 201.818  Negative charged surface: 290.13  Volume: 247.5
  Hydrophobic surface: 436.581  Hydrophilic surface: 55.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.