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PUBCHEM-ZINC00510722

 MMsINC code: MMs02695830
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(ccc1C)C(=O)N\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C15H13BrN2O3/c1-9-2-3-10(6-13(9)16)15(21)18-17-8-11-4-5-12(19)7-14(11)20/h2-8,19-20H,1H3,(H,18,21)/b17-8+

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Potential Energy
Epot(MMFF94)=93.4697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.06511  SlogP: 2.93262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00410801  Sterimol/B1: 2.24383  Sterimol/B2: 2.51269  Sterimol/B3: 4.46356
  Sterimol/B4: 4.66539  Sterimol/L: 18.0629 
 
 Surface and Volume Properties
  Accessible surface: 552.331  Positive charged surface: 281.15  Negative charged surface: 271.181  Volume: 281.75
  Hydrophobic surface: 395.419  Hydrophilic surface: 156.912
 
 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.