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SIAL-ZINC04522032

 MMsINC code: MMs03916725
Type: Neutral
Formula: C5H4N4O2
SMILES:   Oc1[n+]([O-])cnc2[nH]cnc12
InChI:   InChI=1/C5H4N4O2/c10-5-3-4(7-1-6-3)8-2-9(5)11/h1-2,10H,(H,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.113 g/mol  logS: -1.75454  SlogP: -0.7031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0086162  Sterimol/B1: 2.158  Sterimol/B2: 2.2048  Sterimol/B3: 3.27913
  Sterimol/B4: 4.32887  Sterimol/L: 10.0922 
 
 Surface and Volume Properties
  Accessible surface: 297.336  Positive charged surface: 203.245  Negative charged surface: 94.0905  Volume: 119.25
  Hydrophobic surface: 107.618  Hydrophilic surface: 189.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.