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CHEMBRIDGE-ZINC03876296

 MMsINC code: MMs00755220
Type: Neutral
Formula: C16H13BrN2O
SMILES:   Brc1ccc(cc1)-c1[nH]nc(c1)-c1ccc(cc1O)C
InChI:   InChI=1/C16H13BrN2O/c1-10-2-7-13(16(20)8-10)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h2-9,20H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=69.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.197 g/mol  logS: -5.81364  SlogP: 4.52022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00400028  Sterimol/B1: 2.24116  Sterimol/B2: 2.5095  Sterimol/B3: 3.37519
  Sterimol/B4: 5.25288  Sterimol/L: 17.805 
 
 Surface and Volume Properties
  Accessible surface: 532.303  Positive charged surface: 248.098  Negative charged surface: 284.205  Volume: 277.375
  Hydrophobic surface: 433.962  Hydrophilic surface: 98.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.