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ACROSORGANICS-ZINC00333848

 MMsINC code: MMs00006741
Type: Tautomer
Formula: C9H9N2+
SMILES:   [nH+]1cc[nH]c1-c1ccccc1
InChI:   InChI=1/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.185 g/mol  logS: -2.65037  SlogP: 1.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238793  Sterimol/B1: 2.35122  Sterimol/B2: 2.35123  Sterimol/B3: 3.59713
  Sterimol/B4: 3.59846  Sterimol/L: 11.1794 
 
 Surface and Volume Properties
  Accessible surface: 340.112  Positive charged surface: 249.499  Negative charged surface: 90.6133  Volume: 152.625
  Hydrophobic surface: 232.074  Hydrophilic surface: 108.038
 
 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:


MMs00006740
ACROSORGANICS-ZINC00333848