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ASINEX-ZINC00058744

 MMsINC code: MMs00066590
Type: Neutral
Formula: C20H13NO2
SMILES:   O1C(=N\C(=C/c2c3c(ccc2)cccc3)\C1=O)c1ccccc1
InChI:   InChI=1/C20H13NO2/c22-20-18(21-19(23-20)15-8-2-1-3-9-15)13-16-11-6-10-14-7-4-5-12-17(14)16/h1-13H/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.329 g/mol  logS: -6.93489  SlogP: 4.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243633  Sterimol/B1: 2.74072  Sterimol/B2: 3.00226  Sterimol/B3: 4.38384
  Sterimol/B4: 5.38508  Sterimol/L: 17.2942 
 
 Surface and Volume Properties
  Accessible surface: 537.117  Positive charged surface: 282.343  Negative charged surface: 242.926  Volume: 289
  Hydrophobic surface: 471.871  Hydrophilic surface: 65.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.