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PUBCHEM-ZINC06393997

 MMsINC code: MMs03704695
Type: Neutral
Formula: C16H15BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C(/CC)\c1ccccc1O
InChI:   InChI=1/C16H15BrN2O2/c1-2-14(13-8-3-4-9-15(13)20)18-19-16(21)11-6-5-7-12(17)10-11/h3-10,20H,2H2,1H3,(H,19,21)/b18-14-

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Potential Energy
Epot(MMFF94)=90.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.212 g/mol  logS: -4.77452  SlogP: 3.6988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979443  Sterimol/B1: 2.39661  Sterimol/B2: 2.87157  Sterimol/B3: 4.97922
  Sterimol/B4: 7.9438  Sterimol/L: 13.9044 
 
 Surface and Volume Properties
  Accessible surface: 549.585  Positive charged surface: 268.843  Negative charged surface: 280.742  Volume: 293
  Hydrophobic surface: 437.881  Hydrophilic surface: 111.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.