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ACROSORGANICS-ZINC00163724

 MMsINC code: MMs00006087
Type: Neutral
Formula: C8H10N3+
SMILES:   [nH+]1c2c(n(C)c1N)cccc2
InChI:   InChI=1/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.189 g/mol  logS: -1.99682  SlogP: 0.9338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149124  Sterimol/B1: 2.17511  Sterimol/B2: 2.34635  Sterimol/B3: 2.49723
  Sterimol/B4: 5.62509  Sterimol/L: 10.3836 
 
 Surface and Volume Properties
  Accessible surface: 335.96  Positive charged surface: 248.917  Negative charged surface: 87.0422  Volume: 150.25
  Hydrophobic surface: 203.119  Hydrophilic surface: 132.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00006088
ACROSORGANICS-ZINC00163724