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ENAMINE-ZINC04925397

 MMsINC code: MMs01565053
Type: Neutral
Formula: C13H9F2IN2
SMILES:   Ic1ccccc1\C=N\Nc1ccc(F)cc1F
InChI:   InChI=1/C13H9F2IN2/c14-10-5-6-13(11(15)7-10)18-17-8-9-3-1-2-4-12(9)16/h1-8,18H/b17-8+

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Potential Energy
Epot(MMFF94)=104.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.129 g/mol  logS: -4.58839  SlogP: 4.0154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00293543  Sterimol/B1: 2.15323  Sterimol/B2: 2.9467  Sterimol/B3: 3.53485
  Sterimol/B4: 4.82269  Sterimol/L: 14.7156 
 
 Surface and Volume Properties
  Accessible surface: 461.212  Positive charged surface: 209.202  Negative charged surface: 252.01  Volume: 240.875
  Hydrophobic surface: 422.944  Hydrophilic surface: 38.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.