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PUBCHEM-ZINC05116179

 MMsINC code: MMs03203949
Type: Neutral
Formula: C6H6N4O
SMILES:   O=C1NC(=C2NC=NC2=N1)C
InChI:   InChI=1/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.141 g/mol  logS: -1.40673  SlogP: -0.0289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266818  Sterimol/B1: 2.06698  Sterimol/B2: 2.0973  Sterimol/B3: 2.51194
  Sterimol/B4: 6.32518  Sterimol/L: 9.25902 
 
 Surface and Volume Properties
  Accessible surface: 308.262  Positive charged surface: 197.337  Negative charged surface: 110.925  Volume: 130
  Hydrophobic surface: 113.819  Hydrophilic surface: 194.443
 
 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.