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ENAMINE-ZINC06551720

 MMsINC code: MMs01671790
Type: Neutral
Formula: C13H10BrFN2O
SMILES:   Brc1cc(cnc1)C(=O)NCc1ccccc1F
InChI:   InChI=1/C13H10BrFN2O/c14-11-5-10(6-16-8-11)13(18)17-7-9-3-1-2-4-12(9)15/h1-6,8H,7H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=41.7286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.138 g/mol  logS: -3.42614  SlogP: 3.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735638  Sterimol/B1: 2.41819  Sterimol/B2: 3.66879  Sterimol/B3: 4.15054
  Sterimol/B4: 5.0479  Sterimol/L: 15.8455 
 
 Surface and Volume Properties
  Accessible surface: 488.66  Positive charged surface: 236.004  Negative charged surface: 252.657  Volume: 241.75
  Hydrophobic surface: 426.723  Hydrophilic surface: 61.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.