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CHEMBRIDGE-ZINC00471527

 MMsINC code: MMs00627098
Type: Neutral
Formula: C16H13BrN2O
SMILES:   Brc1ccc(cc1)-c1nc(on1)Cc1ccc(cc1)C
InChI:   InChI=1/C16H13BrN2O/c1-11-2-4-12(5-3-11)10-15-18-16(19-20-15)13-6-8-14(17)9-7-13/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=71.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.197 g/mol  logS: -6.55097  SlogP: 4.39829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887967  Sterimol/B1: 2.53258  Sterimol/B2: 2.53511  Sterimol/B3: 4.87335
  Sterimol/B4: 5.98051  Sterimol/L: 17.1535 
 
 Surface and Volume Properties
  Accessible surface: 549.769  Positive charged surface: 258.599  Negative charged surface: 291.17  Volume: 277.75
  Hydrophobic surface: 504.855  Hydrophilic surface: 44.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.