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PUBCHEM-ZINC05287685

 MMsINC code: MMs03233788
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1ccc(cc1)C(=O)N\N=C(/C)\c1ccc(O)cc1O
InChI:   InChI=1/C15H13BrN2O3/c1-9(13-7-6-12(19)8-14(13)20)17-18-15(21)10-2-4-11(16)5-3-10/h2-8,19-20H,1H3,(H,18,21)/b17-9-

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Potential Energy
Epot(MMFF94)=97.0519 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: 0.0785271  Sterimol/B1: 2.35664  Sterimol/B2: 2.97919  Sterimol/B3: 4.38575
  Sterimol/B4: 8.25674  Sterimol/L: 13.7631 
 
 Surface and Volume Properties
  Accessible surface: 544.259  Positive charged surface: 259.26  Negative charged surface: 284.999  Volume: 282.75
  Hydrophobic surface: 394.764  Hydrophilic surface: 149.495
 
 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.