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PUBCHEM-ZINC00333762

 MMsINC code: MMs02657168
Type: Neutral
Formula: C13H11BrN2O
SMILES:   Brc1ccc(cc1)C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C13H11BrN2O/c1-9-6-7-15-12(8-9)16-13(17)10-2-4-11(14)5-3-10/h2-8H,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=51.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.148 g/mol  logS: -3.9723  SlogP: 3.40482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00463242  Sterimol/B1: 2.26506  Sterimol/B2: 2.52514  Sterimol/B3: 2.7078
  Sterimol/B4: 5.80004  Sterimol/L: 16.1667 
 
 Surface and Volume Properties
  Accessible surface: 478.604  Positive charged surface: 238.281  Negative charged surface: 240.322  Volume: 238.125
  Hydrophobic surface: 424.654  Hydrophilic surface: 53.95
 
 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.