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NCID-ZINC04715233

 MMsINC code: MMs02396216
Type: Neutral
Formula: C5H9N8+
SMILES:   [nH+]1c/2c([nH]c1)/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)/p+1

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Potential Energy
Epot(MMFF94)=78.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.183 g/mol  logS: -1.18495  SlogP: -2.8228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192755  Sterimol/B1: 2.09637  Sterimol/B2: 2.09776  Sterimol/B3: 2.56715
  Sterimol/B4: 6.64959  Sterimol/L: 10.989 
 
 Surface and Volume Properties
  Accessible surface: 353.226  Positive charged surface: 298.817  Negative charged surface: 54.409  Volume: 155.125
  Hydrophobic surface: 22.7368  Hydrophilic surface: 330.4892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02396217
NCID-ZINC04715233