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CHEMBRIDGE-ZINC00762939

 MMsINC code: MMs00644402
Type: Neutral
Formula: C17H15BrN2
SMILES:   Brc1cc(C)c(-c2n[nH]c(c2)-c2ccccc2)c(c1)C
InChI:   InChI=1/C17H15BrN2/c1-11-8-14(18)9-12(2)17(11)16-10-15(19-20-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=71.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.225 g/mol  logS: -6.64951  SlogP: 5.12304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480814  Sterimol/B1: 2.14575  Sterimol/B2: 2.28381  Sterimol/B3: 3.89563
  Sterimol/B4: 6.72446  Sterimol/L: 16.8034 
 
 Surface and Volume Properties
  Accessible surface: 526.369  Positive charged surface: 246.378  Negative charged surface: 279.99  Volume: 288.375
  Hydrophobic surface: 478.909  Hydrophilic surface: 47.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.