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ASINEX-ZINC02521456

 MMsINC code: MMs00274302
Type: Neutral
Formula: C16H12N2O2
SMILES:   OC(=O)c1cc(nc2c1cccc2C)-c1ccncc1
InChI:   InChI=1/C16H12N2O2/c1-10-3-2-4-12-13(16(19)20)9-14(18-15(10)12)11-5-7-17-8-6-11/h2-9H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -3.24033  SlogP: 3.30342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00581136  Sterimol/B1: 2.09781  Sterimol/B2: 2.12866  Sterimol/B3: 2.51185
  Sterimol/B4: 9.52482  Sterimol/L: 13.4719 
 
 Surface and Volume Properties
  Accessible surface: 471.814  Positive charged surface: 287.387  Negative charged surface: 173.524  Volume: 249.375
  Hydrophobic surface: 350.857  Hydrophilic surface: 120.957
 
 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


MMs00274303
ASINEX-ZINC02521456