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PUBCHEM-ZINC01559197

 MMsINC code: MMs02814473
Type: Neutral
Formula: C6H8N4O
SMILES:   O=C(N)c1cnc(nc1N)C
InChI:   InChI=1/C6H8N4O/c1-3-9-2-4(6(8)11)5(7)10-3/h2H,1H3,(H2,8,11)(H2,7,9,10)

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Potential Energy
Epot(MMFF94)=13.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.157 g/mol  logS: -0.56429  SlogP: -0.53388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151487  Sterimol/B1: 2.14552  Sterimol/B2: 2.51494  Sterimol/B3: 3.35996
  Sterimol/B4: 4.78743  Sterimol/L: 10.6457 
 
 Surface and Volume Properties
  Accessible surface: 324.451  Positive charged surface: 230.597  Negative charged surface: 93.8544  Volume: 136.5
  Hydrophobic surface: 128.238  Hydrophilic surface: 196.213
 
 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.