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NCID-ZINC01562334

 MMsINC code: MMs02224317
Type: Neutral
Formula: C8H12N6O
SMILES:   OCCNc1nc(N)c2c(n1)n(nc2)C
InChI:   InChI=1/C8H12N6O/c1-14-7-5(4-11-14)6(9)12-8(13-7)10-2-3-15/h4,15H,2-3H2,1H3,(H3,9,10,12,13)

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Potential Energy
Epot(MMFF94)=11.7116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.225 g/mol  logS: -1.45677  SlogP: -0.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264974  Sterimol/B1: 1.9983  Sterimol/B2: 2.5235  Sterimol/B3: 2.79672
  Sterimol/B4: 7.6398  Sterimol/L: 12.4711 
 
 Surface and Volume Properties
  Accessible surface: 423.59  Positive charged surface: 356.759  Negative charged surface: 61.2708  Volume: 190.5
  Hydrophobic surface: 231.102  Hydrophilic surface: 192.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.