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ACROSORGANICS-ZINC00039586

 MMsINC code: MMs00002971
Type: Neutral
Formula: C7H8N6O
SMILES:   OCc1nc2c(nc(nc2N)N)nc1
InChI:   InChI=1/C7H8N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1,14H,2H2,(H4,8,9,10,12,13)

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Potential Energy
Epot(MMFF94)=32.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.182 g/mol  logS: -1.1027  SlogP: -0.6571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00871193  Sterimol/B1: 2.31776  Sterimol/B2: 2.37375  Sterimol/B3: 2.37536
  Sterimol/B4: 6.03584  Sterimol/L: 12.6872 
 
 Surface and Volume Properties
  Accessible surface: 369.562  Positive charged surface: 289.835  Negative charged surface: 79.7268  Volume: 164.375
  Hydrophobic surface: 88.6529  Hydrophilic surface: 280.9091
 
 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.