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CHEMBRIDGE-ZINC01198267

 MMsINC code: MMs00685958
Type: Neutral
Formula: C19H13BrN2O2
SMILES:   Brc1cc(ccc1)-c1cc(nc(O)c1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C19H13BrN2O2/c1-24-15-7-5-12(6-8-15)18-10-16(17(11-21)19(23)22-18)13-3-2-4-14(20)9-13/h2-10H,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=87.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.229 g/mol  logS: -6.38931  SlogP: 4.76398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301491  Sterimol/B1: 2.89167  Sterimol/B2: 4.22748  Sterimol/B3: 4.52961
  Sterimol/B4: 7.67216  Sterimol/L: 16.0106 
 
 Surface and Volume Properties
  Accessible surface: 591.723  Positive charged surface: 284.023  Negative charged surface: 297.73  Volume: 320.625
  Hydrophobic surface: 449.137  Hydrophilic surface: 142.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.