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NCID-ZINC01718424

 MMsINC code: MMs02343788
Type: Neutral
Formula: C8H12N6
SMILES:   n1c(NC)c2c(nc1NC)n(nc2)C
InChI:   InChI=1/C8H12N6/c1-9-6-5-4-11-14(3)7(5)13-8(10-2)12-6/h4H,1-3H3,(H2,9,10,12,13)

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Potential Energy
Epot(MMFF94)=6.75938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -1.73489  SlogP: 0.8059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272936  Sterimol/B1: 2.37521  Sterimol/B2: 2.50121  Sterimol/B3: 2.51267
  Sterimol/B4: 7.15867  Sterimol/L: 11.0354 
 
 Surface and Volume Properties
  Accessible surface: 404.635  Positive charged surface: 362.317  Negative charged surface: 35.5038  Volume: 183.5
  Hydrophobic surface: 307.028  Hydrophilic surface: 97.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.