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ACROSORGANICS-ZINC02585531

 MMsINC code: MMs00014911
Type: Tautomer
Formula: C6H10N3+
SMILES:   [nH+]1cc(N)cc(C)c1N
InChI:   InChI=1/C6H9N3/c1-4-2-5(7)3-9-6(4)8/h2-3H,7H2,1H3,(H2,8,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.167 g/mol  logS: -0.01584  SlogP: -0.02648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194051  Sterimol/B1: 2.37902  Sterimol/B2: 2.37925  Sterimol/B3: 2.50541
  Sterimol/B4: 5.55074  Sterimol/L: 9.43166 
 
 Surface and Volume Properties
  Accessible surface: 312.871  Positive charged surface: 248.028  Negative charged surface: 64.8424  Volume: 130.5
  Hydrophobic surface: 138.537  Hydrophilic surface: 174.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00014910
ACROSORGANICS-ZINC02585531