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CHEMBRIDGE-ZINC04893833

 MMsINC code: MMs00809252
Type: Neutral
Formula: C14H13BrN2O
SMILES:   Brc1ccc(cc1)\C=C\C(=O)n1nc(cc1C)C
InChI:   InChI=1/C14H13BrN2O/c1-10-9-11(2)17(16-10)14(18)8-5-12-3-6-13(15)7-4-12/h3-9H,1-2H3/b8-5+

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Potential Energy
Epot(MMFF94)=72.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.175 g/mol  logS: -4.09313  SlogP: 3.61604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00733919  Sterimol/B1: 2.1518  Sterimol/B2: 2.51225  Sterimol/B3: 2.51514
  Sterimol/B4: 7.14217  Sterimol/L: 15.8047 
 
 Surface and Volume Properties
  Accessible surface: 516.06  Positive charged surface: 236.541  Negative charged surface: 279.519  Volume: 259.875
  Hydrophobic surface: 467.798  Hydrophilic surface: 48.262
 
 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.