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PUBCHEM-ZINC01433319

 MMsINC code: MMs02805209
Type: Neutral
Formula: C11H8N2O2
SMILES:   OC(=O)c1nccnc1-c1ccccc1
InChI:   InChI=1/C11H8N2O2/c14-11(15)10-9(12-6-7-13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.197 g/mol  logS: -1.3861  SlogP: 1.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882335  Sterimol/B1: 2.85468  Sterimol/B2: 2.87774  Sterimol/B3: 3.89822
  Sterimol/B4: 5.3918  Sterimol/L: 12.051 
 
 Surface and Volume Properties
  Accessible surface: 388.173  Positive charged surface: 252.208  Negative charged surface: 133.826  Volume: 183.125
  Hydrophobic surface: 274.479  Hydrophilic surface: 113.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02805210
PUBCHEM-ZINC01433319