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AURORAFEINCHEMIE-ZINC01394979

 MMsINC code: MMs00448404
Type: Neutral
Formula: C12H10N2O2
SMILES:   OC(=O)c1cccnc1Nc1ccccc1
InChI:   InChI=1/C12H10N2O2/c15-12(16)10-7-4-8-13-11(10)14-9-5-2-1-3-6-9/h1-8H,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.224 g/mol  logS: -2.02772  SlogP: 2.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113142  Sterimol/B1: 2.36689  Sterimol/B2: 2.50183  Sterimol/B3: 4.56409
  Sterimol/B4: 4.61156  Sterimol/L: 12.3846 
 
 Surface and Volume Properties
  Accessible surface: 411.782  Positive charged surface: 249.7  Negative charged surface: 162.082  Volume: 201.75
  Hydrophobic surface: 308.471  Hydrophilic surface: 103.311
 
 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


MMs00448405
AURORAFEINCHEMIE-ZINC01394979