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IBS-ZINC00552916

 MMsINC code: MMs01754646
Type: Neutral
Formula: C12H14BrN2+
SMILES:   BrC(Cn1c2c([nH+]c1CC)cccc2)=C
InChI:   InChI=1/C12H13BrN2/c1-3-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13/h4-7H,2-3,8H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=22.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.162 g/mol  logS: -3.52357  SlogP: 3.30167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131556  Sterimol/B1: 2.25351  Sterimol/B2: 3.62751  Sterimol/B3: 5.28527
  Sterimol/B4: 7.02116  Sterimol/L: 11.6945 
 
 Surface and Volume Properties
  Accessible surface: 440.686  Positive charged surface: 239.812  Negative charged surface: 200.874  Volume: 233.125
  Hydrophobic surface: 349.811  Hydrophilic surface: 90.875
 
 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


MMs01754647
IBS-ZINC00552916