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NCID-ZINC01562339

 MMsINC code: MMs02224322
Type: Neutral
Formula: C9H14N6O
SMILES:   OCCNc1nc(NC)c2c(n1)n(nc2)C
InChI:   InChI=1/C9H14N6O/c1-10-7-6-5-12-15(2)8(6)14-9(13-7)11-3-4-16/h5,16H,3-4H2,1-2H3,(H2,10,11,13,14)

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Potential Energy
Epot(MMFF94)=15.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.252 g/mol  logS: -1.53235  SlogP: 0.1684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327429  Sterimol/B1: 2.53126  Sterimol/B2: 2.5939  Sterimol/B3: 2.72598
  Sterimol/B4: 8.46218  Sterimol/L: 12.4811 
 
 Surface and Volume Properties
  Accessible surface: 453.369  Positive charged surface: 394.379  Negative charged surface: 52.7384  Volume: 210.25
  Hydrophobic surface: 307.315  Hydrophilic surface: 146.054
 
 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.