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PUBCHEM-ZINC06157805

 MMsINC code: MMs03568827
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1ccccc1C(=O)N\N=C(/C)\c1ccc(O)cc1O
InChI:   InChI=1/C15H13BrN2O3/c1-9(11-7-6-10(19)8-14(11)20)17-18-15(21)12-4-2-3-5-13(12)16/h2-8,19-20H,1H3,(H,18,21)/b17-9-

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Potential Energy
Epot(MMFF94)=108.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.2108  SlogP: 3.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793682  Sterimol/B1: 2.33833  Sterimol/B2: 2.96182  Sterimol/B3: 4.39102
  Sterimol/B4: 8.24914  Sterimol/L: 13.0729 
 
 Surface and Volume Properties
  Accessible surface: 531.162  Positive charged surface: 269.804  Negative charged surface: 261.358  Volume: 281.875
  Hydrophobic surface: 395.778  Hydrophilic surface: 135.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.