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PUBCHEM-ZINC06884433

 MMsINC code: MMs03888748
Type: Neutral
Formula: C9H8N6O2
SMILES:   OC(=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)/b11-5+

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Potential Energy
Epot(MMFF94)=69.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.203 g/mol  logS: -1.52863  SlogP: -0.1643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0010533  Sterimol/B1: 2.12205  Sterimol/B2: 2.17659  Sterimol/B3: 2.56494
  Sterimol/B4: 7.19501  Sterimol/L: 12.3699 
 
 Surface and Volume Properties
  Accessible surface: 423.404  Positive charged surface: 220.711  Negative charged surface: 169.596  Volume: 196.25
  Hydrophobic surface: 188.491  Hydrophilic surface: 234.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03888749
PUBCHEM-ZINC06884433