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ASINEX-ZINC02037264

 MMsINC code: MMs00261061
Type: Neutral
Formula: C16H12N2O2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)-c1ccncc1
InChI:   InChI=1/C16H12N2O2/c1-10-2-3-14-12(8-10)13(16(19)20)9-15(18-14)11-4-6-17-7-5-11/h2-9H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -3.55378  SlogP: 3.30342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433502  Sterimol/B1: 2.11202  Sterimol/B2: 2.51332  Sterimol/B3: 4.06529
  Sterimol/B4: 6.58485  Sterimol/L: 14.4032 
 
 Surface and Volume Properties
  Accessible surface: 485.306  Positive charged surface: 295.251  Negative charged surface: 179.152  Volume: 250
  Hydrophobic surface: 361.955  Hydrophilic surface: 123.351
 
 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


MMs00261062
ASINEX-ZINC02037264