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PUBCHEM-ZINC01442820

 MMsINC code: MMs02806117
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1c[nH]cc1-c1cccnc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)9-6-12-5-8(9)7-2-1-3-11-4-7/h1-6,12H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -0.96574  SlogP: 1.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693518  Sterimol/B1: 2.14139  Sterimol/B2: 3.58286  Sterimol/B3: 3.81053
  Sterimol/B4: 5.00308  Sterimol/L: 11.2957 
 
 Surface and Volume Properties
  Accessible surface: 371.378  Positive charged surface: 232.301  Negative charged surface: 139.077  Volume: 172.75
  Hydrophobic surface: 198.336  Hydrophilic surface: 173.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02806118
PUBCHEM-ZINC01442820