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PUBCHEM-ZINC03123928

 MMsINC code: MMs02997297
Type: Neutral
Formula: C5H4N4O3
SMILES:   o1[n+]([O-])c2c(ncnc2OC)n1
InChI:   InChI=1/C5H4N4O3/c1-11-5-3-4(6-2-7-5)8-12-9(3)10/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.112 g/mol  logS: -2.20182  SlogP: -0.7402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229661  Sterimol/B1: 2.37444  Sterimol/B2: 2.37595  Sterimol/B3: 4.22079
  Sterimol/B4: 5.14347  Sterimol/L: 10.0109 
 
 Surface and Volume Properties
  Accessible surface: 311.171  Positive charged surface: 178.831  Negative charged surface: 132.339  Volume: 128.625
  Hydrophobic surface: 143.267  Hydrophilic surface: 167.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.