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PUBCHEM-ZINC05115405

 MMsINC code: MMs03203397
Type: Neutral
Formula: C6H8N6O
SMILES:   ON(C)c1nc(nc2nc[nH]c12)N
InChI:   InChI=1/C6H8N6O/c1-12(13)5-3-4(9-2-8-3)10-6(7)11-5/h2,13H,1H3,(H3,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=28.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.171 g/mol  logS: -1.70567  SlogP: -0.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235337  Sterimol/B1: 2.32185  Sterimol/B2: 2.53099  Sterimol/B3: 2.67648
  Sterimol/B4: 6.97722  Sterimol/L: 10.1274 
 
 Surface and Volume Properties
  Accessible surface: 352.121  Positive charged surface: 279.319  Negative charged surface: 72.8023  Volume: 154.125
  Hydrophobic surface: 144.644  Hydrophilic surface: 207.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.