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MAYBRIDGE-ZINC01438950

 MMsINC code: MMs02157857
Type: Neutral
Formula: C8H8BrN2+
SMILES:   Brc1cc(c2[nH]c[nH+]c2c1)C
InChI:   InChI=1/C8H7BrN2/c1-5-2-6(9)3-7-8(5)11-4-10-7/h2-4H,1H3,(H,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.07 g/mol  logS: -3.03105  SlogP: 2.05292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218271  Sterimol/B1: 2.37431  Sterimol/B2: 2.37651  Sterimol/B3: 2.38811
  Sterimol/B4: 7.54723  Sterimol/L: 9.12122 
 
 Surface and Volume Properties
  Accessible surface: 357.593  Positive charged surface: 204.301  Negative charged surface: 153.292  Volume: 165.625
  Hydrophobic surface: 257.756  Hydrophilic surface: 99.837
 
 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


MMs02157858
MAYBRIDGE-ZINC01438950