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NCID-ZINC04691816

 MMsINC code: MMs02393461
Type: Neutral
Formula: C6H8N6O
SMILES:   O=C1N\C(\Nc2n(ncc12)C)=N\N
InChI:   InChI=1/C6H8N6O/c1-12-4-3(2-8-12)5(13)10-6(9-4)11-7/h2H,7H2,1H3,(H2,9,10,11,13)

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Potential Energy
Epot(MMFF94)=41.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.171 g/mol  logS: -0.7599  SlogP: -0.8357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355582  Sterimol/B1: 2.32897  Sterimol/B2: 2.37179  Sterimol/B3: 2.49031
  Sterimol/B4: 6.01902  Sterimol/L: 10.9192 
 
 Surface and Volume Properties
  Accessible surface: 354.63  Positive charged surface: 245.725  Negative charged surface: 108.905  Volume: 152.375
  Hydrophobic surface: 146.994  Hydrophilic surface: 207.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.