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ASINEX-ZINC00193366

 MMsINC code: MMs00089292
Type: Neutral
Formula: C16H12N2O2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(N)cc1
InChI:   InChI=1/C16H12N2O2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,17H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -4.05888  SlogP: 3.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.16611e-05  Sterimol/B1: 2.10362  Sterimol/B2: 2.11236  Sterimol/B3: 3.6444
  Sterimol/B4: 7.05447  Sterimol/L: 14.9525 
 
 Surface and Volume Properties
  Accessible surface: 479.217  Positive charged surface: 263.303  Negative charged surface: 204.843  Volume: 250
  Hydrophobic surface: 311.369  Hydrophilic surface: 167.848
 
 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


MMs00089293
ASINEX-ZINC00193366