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PUBCHEM-ZINC01558655

 MMsINC code: MMs02814452
Type: Tautomer
Formula: C8H8N4O
SMILES:   O=C(Nc1[nH]cc-2ncnc-2c1)C
InChI:   InChI=1/C8H8N4O/c1-5(13)12-8-2-6-7(3-9-8)11-4-10-6/h2-4,9H,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.179 g/mol  logS: -1.06715  SlogP: 0.8679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00969052  Sterimol/B1: 2.36328  Sterimol/B2: 2.38183  Sterimol/B3: 3.53599
  Sterimol/B4: 4.29041  Sterimol/L: 12.8848 
 
 Surface and Volume Properties
  Accessible surface: 351.855  Positive charged surface: 208.629  Negative charged surface: 143.225  Volume: 160.625
  Hydrophobic surface: 214.564  Hydrophilic surface: 137.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02814451
PUBCHEM-ZINC01558655