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NCID-ZINC01668301

 MMsINC code: MMs02304405
Type: Neutral
Formula: C6H8N6O
SMILES:   O(CC)c1nc(nc2n[nH]nc12)N
InChI:   InChI=1/C6H8N6O/c1-2-13-5-3-4(11-12-10-3)8-6(7)9-5/h2H2,1H3,(H3,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=13.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.171 g/mol  logS: -1.83549  SlogP: -0.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237857  Sterimol/B1: 2.37491  Sterimol/B2: 2.37525  Sterimol/B3: 4.10563
  Sterimol/B4: 5.55955  Sterimol/L: 11.2624 
 
 Surface and Volume Properties
  Accessible surface: 363.988  Positive charged surface: 256.904  Negative charged surface: 107.084  Volume: 153.375
  Hydrophobic surface: 102.973  Hydrophilic surface: 261.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.