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ACROSORGANICS-ZINC00164623

 MMsINC code: MMs00006228
Type: Tautomer
Formula: C6H9N2+
SMILES:   [nH+]1cc(ccc1N)C
InChI:   InChI=1/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.152 g/mol  logS: -0.29496  SlogP: 0.39132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197715  Sterimol/B1: 2.12589  Sterimol/B2: 2.51946  Sterimol/B3: 3.6155
  Sterimol/B4: 3.68528  Sterimol/L: 9.56573 
 
 Surface and Volume Properties
  Accessible surface: 296.558  Positive charged surface: 220.742  Negative charged surface: 75.8168  Volume: 117.5
  Hydrophobic surface: 178.103  Hydrophilic surface: 118.455
 
 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:


MMs00006227
ACROSORGANICS-ZINC00164623