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CHEMBRIDGE-ZINC02901062

 MMsINC code: MMs00739019
Type: Neutral
Formula: C17H15BrN2O2
SMILES:   Brc1ccccc1C(=O)N\N=C\c1ccccc1OCC=C
InChI:   InChI=1/C17H15BrN2O2/c1-2-11-22-16-10-6-3-7-13(16)12-19-20-17(21)14-8-4-5-9-15(14)18/h2-10,12H,1,11H2,(H,20,21)/b19-12+

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Potential Energy
Epot(MMFF94)=113.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.223 g/mol  logS: -5.17515  SlogP: 3.7778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00818141  Sterimol/B1: 2.13678  Sterimol/B2: 2.25415  Sterimol/B3: 3.0611
  Sterimol/B4: 9.39203  Sterimol/L: 16.5307 
 
 Surface and Volume Properties
  Accessible surface: 561.947  Positive charged surface: 298.072  Negative charged surface: 263.874  Volume: 310.5
  Hydrophobic surface: 456.669  Hydrophilic surface: 105.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.