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PUBCHEM-ZINC06884433

 MMsINC code: MMs03888749
Type: Ionized
Formula: C9H7N6O2-
SMILES:   O=C([O-])c1ccccc1\C=N\n1nnnc1N
InChI:   InChI=1/C9H8N6O2/c10-9-12-13-14-15(9)11-5-6-3-1-2-4-7(6)8(16)17/h1-5H,(H,16,17)(H2,10,12,14)/p-1/b11-5+

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Potential Energy
Epot(MMFF94)=50.5953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.195 g/mol  logS: -1.78908  SlogP: -1.499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120287  Sterimol/B1: 2.23913  Sterimol/B2: 2.56419  Sterimol/B3: 2.99864
  Sterimol/B4: 6.77716  Sterimol/L: 12.5921 
 
 Surface and Volume Properties
  Accessible surface: 414.378  Positive charged surface: 184.468  Negative charged surface: 196.26  Volume: 194.75
  Hydrophobic surface: 185.677  Hydrophilic surface: 228.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs03888748
PUBCHEM-ZINC06884433