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ASINEX-ZINC04507670

 MMsINC code: MMs00345384
Type: Neutral
Formula: C16H9BrFNO2
SMILES:   Brc1ccccc1C=1OC(=O)/C(/N=1)=C\c1cc(F)ccc1
InChI:   InChI=1/C16H9BrFNO2/c17-13-7-2-1-6-12(13)15-19-14(16(20)21-15)9-10-4-3-5-11(18)8-10/h1-9H/b14-9-

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Potential Energy
Epot(MMFF94)=104.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.155 g/mol  logS: -6.44238  SlogP: 3.9327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00422343  Sterimol/B1: 2.27997  Sterimol/B2: 2.77885  Sterimol/B3: 4.44235
  Sterimol/B4: 5.94442  Sterimol/L: 15.0991 
 
 Surface and Volume Properties
  Accessible surface: 485.478  Positive charged surface: 210.868  Negative charged surface: 274.61  Volume: 265.875
  Hydrophobic surface: 409.153  Hydrophilic surface: 76.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.