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ASINEX-ZINC00038838

 MMsINC code: MMs00062286
Type: Neutral
Formula: C15H10N2O3
SMILES:   OC(=O)c1ccccc1C(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C15H10N2O3/c16-9-10-5-7-11(8-6-10)17-14(18)12-3-1-2-4-13(12)15(19)20/h1-8H,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.256 g/mol  logS: -3.6752  SlogP: 2.50878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748671  Sterimol/B1: 2.48408  Sterimol/B2: 3.36162  Sterimol/B3: 3.9626
  Sterimol/B4: 7.16719  Sterimol/L: 16.1172 
 
 Surface and Volume Properties
  Accessible surface: 479.845  Positive charged surface: 256.015  Negative charged surface: 223.83  Volume: 244.75
  Hydrophobic surface: 291.811  Hydrophilic surface: 188.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00062287
ASINEX-ZINC00038838