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PUBCHEM-ZINC00339474

 MMsINC code: MMs02658851
Type: Neutral
Formula: C8H10N6O
SMILES:   O(C)c1nc2nc(nc(N)c2nc1C)N
InChI:   InChI=1/C8H10N6O/c1-3-7(15-2)13-6-4(11-3)5(9)12-8(10)14-6/h1-2H3,(H4,9,10,12,13,14)

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Potential Energy
Epot(MMFF94)=28.3109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.209 g/mol  logS: -1.85379  SlogP: -0.09878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169029  Sterimol/B1: 2.37712  Sterimol/B2: 2.39975  Sterimol/B3: 2.51223
  Sterimol/B4: 6.31156  Sterimol/L: 11.8269 
 
 Surface and Volume Properties
  Accessible surface: 406.4  Positive charged surface: 323.871  Negative charged surface: 82.5283  Volume: 183.125
  Hydrophobic surface: 179.659  Hydrophilic surface: 226.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.