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PUBCHEM-ZINC05996556

 MMsINC code: MMs03480586
Type: Neutral
Formula: C6H8N6
SMILES:   [nH]1c2nc(nc(NC)c2nc1)N
InChI:   InChI=1/C6H8N6/c1-8-4-3-5(10-2-9-3)12-6(7)11-4/h2H,1H3,(H4,7,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.0196665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.172 g/mol  logS: -1.90228  SlogP: -0.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158029  Sterimol/B1: 2.37474  Sterimol/B2: 2.37525  Sterimol/B3: 2.51953
  Sterimol/B4: 6.36043  Sterimol/L: 10.0976 
 
 Surface and Volume Properties
  Accessible surface: 345.761  Positive charged surface: 301.273  Negative charged surface: 44.4882  Volume: 147.625
  Hydrophobic surface: 163.528  Hydrophilic surface: 182.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.