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CHEMBRIDGE-ZINC00281465

 MMsINC code: MMs00600784
Type: Neutral
Formula: C11H12BrN2+
SMILES:   BrC(Cn1c2c([nH+]c1C)cccc2)=C
InChI:   InChI=1/C11H11BrN2/c1-8(12)7-14-9(2)13-10-5-3-4-6-11(10)14/h3-6H,1,7H2,2H3/p+1

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Potential Energy
Epot(MMFF94)=25.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.135 g/mol  logS: -3.3218  SlogP: 3.04772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104899  Sterimol/B1: 2.48827  Sterimol/B2: 2.87119  Sterimol/B3: 4.44134
  Sterimol/B4: 7.43363  Sterimol/L: 10.7697 
 
 Surface and Volume Properties
  Accessible surface: 414.131  Positive charged surface: 214.243  Negative charged surface: 199.888  Volume: 215.625
  Hydrophobic surface: 337.6  Hydrophilic surface: 76.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00600785
CHEMBRIDGE-ZINC00281465