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PUBCHEM-ZINC00366906

 MMsINC code: MMs02664578
Type: Neutral
Formula: C15H11BrN2O
SMILES:   Brc1cc(-c2n(ncc2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C15H11BrN2O/c16-11-6-7-15(19)13(10-11)14-8-9-17-18(14)12-4-2-1-3-5-12/h1-10,19H

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Potential Energy
Epot(MMFF94)=78.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.17 g/mol  logS: -4.66241  SlogP: 4.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161593  Sterimol/B1: 2.80458  Sterimol/B2: 4.17699  Sterimol/B3: 5.00941
  Sterimol/B4: 7.64524  Sterimol/L: 11.8778 
 
 Surface and Volume Properties
  Accessible surface: 477.292  Positive charged surface: 235.763  Negative charged surface: 241.529  Volume: 261.625
  Hydrophobic surface: 421.581  Hydrophilic surface: 55.711
 
 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.