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PUBCHEM-ZINC05012931

 MMsINC code: MMs03189561
Type: Neutral
Formula: C8H10N6
SMILES:   [nH]1ncc2c1ncnc2\N=C\N(C)C
InChI:   InChI=1/C8H10N6/c1-14(2)5-11-7-6-3-12-13-8(6)10-4-9-7/h3-5H,1-2H3,(H,9,10,12,13)/b11-5+

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Potential Energy
Epot(MMFF94)=24.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.21 g/mol  logS: -1.73337  SlogP: 0.5743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147249  Sterimol/B1: 2.51248  Sterimol/B2: 2.51305  Sterimol/B3: 2.57962
  Sterimol/B4: 6.3182  Sterimol/L: 12.668 
 
 Surface and Volume Properties
  Accessible surface: 398.249  Positive charged surface: 342.524  Negative charged surface: 50.7118  Volume: 180.125
  Hydrophobic surface: 248.935  Hydrophilic surface: 149.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.