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PUBCHEM-ZINC00001242

 MMsINC code: MMs02625354
Type: Neutral
Formula: C6H8N6
SMILES:   n12nc(cc1N=C(N=C2N)N)C
InChI:   InChI=1/C6H8N6/c1-3-2-4-9-5(7)10-6(8)12(4)11-3/h2H,1H3,(H4,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.172 g/mol  logS: -1.37652  SlogP: -0.68588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117788  Sterimol/B1: 2.09701  Sterimol/B2: 2.51195  Sterimol/B3: 3.5949
  Sterimol/B4: 4.7803  Sterimol/L: 11.272 
 
 Surface and Volume Properties
  Accessible surface: 346.317  Positive charged surface: 228.73  Negative charged surface: 117.586  Volume: 145.625
  Hydrophobic surface: 144.792  Hydrophilic surface: 201.525
 
 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.