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ACROSORGANICS-ZINC02585528

 MMsINC code: MMs00014908
Type: Tautomer
Formula: C6H10N3+
SMILES:   [nH+]1c(C)c(N)ccc1N
InChI:   InChI=1/C6H9N3/c1-4-5(7)2-3-6(8)9-4/h2-3H,7H2,1H3,(H2,8,9)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.167 g/mol  logS: -0.16876  SlogP: -0.02648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197078  Sterimol/B1: 2.37704  Sterimol/B2: 2.37781  Sterimol/B3: 2.47096
  Sterimol/B4: 5.93705  Sterimol/L: 9.43363 
 
 Surface and Volume Properties
  Accessible surface: 307.601  Positive charged surface: 230.095  Negative charged surface: 77.5053  Volume: 130.5
  Hydrophobic surface: 154.515  Hydrophilic surface: 153.086
 
 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:


MMs00014907
ACROSORGANICS-ZINC02585528