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PUBCHEM-ZINC05161839

 MMsINC code: MMs03217304
Type: Neutral
Formula: C11H8N6O2
SMILES:   OC(=O)c1ccc(-n2nnc3c2ncnc3N)cc1
InChI:   InChI=1/C11H8N6O2/c12-9-8-10(14-5-13-9)17(16-15-8)7-3-1-6(2-4-7)11(18)19/h1-5H,(H,18,19)(H2,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.225 g/mol  logS: -2.54343  SlogP: 0.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154662  Sterimol/B1: 2.31395  Sterimol/B2: 2.66219  Sterimol/B3: 2.96065
  Sterimol/B4: 5.90619  Sterimol/L: 15.0912 
 
 Surface and Volume Properties
  Accessible surface: 441.877  Positive charged surface: 252.955  Negative charged surface: 188.922  Volume: 215.125
  Hydrophobic surface: 164.408  Hydrophilic surface: 277.469
 
 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


MMs03217305
PUBCHEM-ZINC05161839