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AURORAFEINCHEMIE-ZINC00751999

 MMsINC code: MMs00447742
Type: Neutral
Formula: C8H8BrN2+
SMILES:   Brc1cc2[nH+]c([nH]c2cc1)C
InChI:   InChI=1/C8H7BrN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.07 g/mol  logS: -2.86287  SlogP: 2.05292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142293  Sterimol/B1: 2.16583  Sterimol/B2: 2.52758  Sterimol/B3: 3.86407
  Sterimol/B4: 4.16426  Sterimol/L: 11.8035 
 
 Surface and Volume Properties
  Accessible surface: 364.408  Positive charged surface: 190.069  Negative charged surface: 174.338  Volume: 164.75
  Hydrophobic surface: 284.803  Hydrophilic surface: 79.605
 
 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


MMs00447743
AURORAFEINCHEMIE-ZINC00751999