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ASINEX-ZINC05005393

 MMsINC code: MMs00433708
Type: Neutral
Formula: C12H11BrN2O2
SMILES:   Brc1ccc(N\C=C(/C#N)\C(OCC)=O)cc1
InChI:   InChI=1/C12H11BrN2O2/c1-2-17-12(16)9(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8,15H,2H2,1H3/b9-8-

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Potential Energy
Epot(MMFF94)=48.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.136 g/mol  logS: -3.66664  SlogP: 2.83158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00930874  Sterimol/B1: 2.46261  Sterimol/B2: 2.59415  Sterimol/B3: 3.49649
  Sterimol/B4: 6.20882  Sterimol/L: 16.6503 
 
 Surface and Volume Properties
  Accessible surface: 506.765  Positive charged surface: 238.621  Negative charged surface: 268.144  Volume: 241.25
  Hydrophobic surface: 367.99  Hydrophilic surface: 138.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.