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NCID-ZINC04715233

 MMsINC code: MMs02396217
Type: Tautomer
Formula: C5H8N8
SMILES:   [nH]1c/2c(nc1)/C(/NN\C\2=N\N)=N/N
InChI:   InChI=1/C5H8N8/c6-10-4-2-3(9-1-8-2)5(11-7)13-12-4/h1H,6-7H2,(H,8,9)(H,10,12)(H,11,13)

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Potential Energy
Epot(MMFF94)=121.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.175 g/mol  logS: -1.20934  SlogP: -2.2419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199638  Sterimol/B1: 2.25859  Sterimol/B2: 2.27301  Sterimol/B3: 2.56382
  Sterimol/B4: 6.59321  Sterimol/L: 11.492 
 
 Surface and Volume Properties
  Accessible surface: 346.931  Positive charged surface: 254.083  Negative charged surface: 92.8479  Volume: 149.375
  Hydrophobic surface: 68.0209  Hydrophilic surface: 278.9101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02396216
NCID-ZINC04715233