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ACROSORGANICS-ZINC00160645

 MMsINC code: MMs00005941
Type: Tautomer
Formula: C6H8BrN2+
SMILES:   Brc1cc(C)c([nH+]c1)N
InChI:   InChI=1/C6H7BrN2/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3,(H2,8,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.048 g/mol  logS: -1.38535  SlogP: 1.15382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272463  Sterimol/B1: 2.37833  Sterimol/B2: 2.37977  Sterimol/B3: 2.65484
  Sterimol/B4: 5.24855  Sterimol/L: 9.5584 
 
 Surface and Volume Properties
  Accessible surface: 328.091  Positive charged surface: 184.99  Negative charged surface: 143.102  Volume: 145
  Hydrophobic surface: 220.792  Hydrophilic surface: 107.299
 
 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:


MMs00005940
ACROSORGANICS-ZINC00160645