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CHEMBRIDGE-ZINC02306189

 MMsINC code: MMs00706745
Type: Neutral
Formula: C20H13BrFN3
SMILES:   Brc1ccc(cc1)-c1nc(Nc2ccc(F)cc2)c2c(n1)cccc2
InChI:   InChI=1/C20H13BrFN3/c21-14-7-5-13(6-8-14)19-24-18-4-2-1-3-17(18)20(25-19)23-16-11-9-15(22)10-12-16/h1-12H,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=81.2467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.247 g/mol  logS: -8.13703  SlogP: 5.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258775  Sterimol/B1: 2.78957  Sterimol/B2: 2.849  Sterimol/B3: 6.34224
  Sterimol/B4: 7.36979  Sterimol/L: 14.8557 
 
 Surface and Volume Properties
  Accessible surface: 581.548  Positive charged surface: 246.227  Negative charged surface: 324.506  Volume: 327.125
  Hydrophobic surface: 540.733  Hydrophilic surface: 40.815
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.