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CHEMBRIDGE-ZINC04810192

 MMsINC code: MMs00788766
Type: Tautomer
Formula: C10H10BrN2+
SMILES:   Brc1ccc(cc1)Cn1cc[nH+]c1
InChI:   InChI=1/C10H9BrN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.108 g/mol  logS: -2.71701  SlogP: 2.3794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179051  Sterimol/B1: 2.99791  Sterimol/B2: 3.17083  Sterimol/B3: 4.18393
  Sterimol/B4: 4.84937  Sterimol/L: 12.9077 
 
 Surface and Volume Properties
  Accessible surface: 408.747  Positive charged surface: 258.104  Negative charged surface: 150.643  Volume: 199.625
  Hydrophobic surface: 302.721  Hydrophilic surface: 106.026
 
 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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Parent related molecule:


MMs00788765
CHEMBRIDGE-ZINC04810192