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PUBCHEM-ZINC06553982

 MMsINC code: MMs03792857
Type: Neutral
Formula: C5H4N4O
SMILES:   Oc1ncnc2c1N=NC2
InChI:   InChI=1/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.114 g/mol  logS: -0.58131  SlogP: 1.0459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046203  Sterimol/B1: 2.27801  Sterimol/B2: 2.44746  Sterimol/B3: 2.47822
  Sterimol/B4: 5.33805  Sterimol/L: 8.1622 
 
 Surface and Volume Properties
  Accessible surface: 280.668  Positive charged surface: 178.574  Negative charged surface: 102.094  Volume: 111.875
  Hydrophobic surface: 105.811  Hydrophilic surface: 174.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.