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ASINEX-ZINC00035836

 MMsINC code: MMs00061443
Type: Neutral
Formula: C15H10N2O2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C15H10N2O2/c18-15(19)12-8-14(10-4-3-7-16-9-10)17-13-6-2-1-5-11(12)13/h1-9H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.257 g/mol  logS: -3.07986  SlogP: 2.995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000113805  Sterimol/B1: 2.10392  Sterimol/B2: 2.11404  Sterimol/B3: 3.61744
  Sterimol/B4: 7.09439  Sterimol/L: 14.1177 
 
 Surface and Volume Properties
  Accessible surface: 449.988  Positive charged surface: 261.175  Negative charged surface: 177.741  Volume: 232
  Hydrophobic surface: 328.306  Hydrophilic surface: 121.682
 
 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


MMs00061444
ASINEX-ZINC00035836