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NCID-ZINC01713820

 MMsINC code: MMs02340229
Type: Neutral
Formula: C24H16N2O2
SMILES:   [O-][n+]1c2c([n+]([O-])c(c1-c1ccccc1)-c1ccccc1)cc1c(c2)cccc1
InChI:   InChI=1/C24H16N2O2/c27-25-21-15-19-13-7-8-14-20(19)16-22(21)26(28)24(18-11-5-2-6-12-18)23(25)17-9-3-1-4-10-17/h1-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.404 g/mol  logS: -8.0189  SlogP: 4.5938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328154  Sterimol/B1: 2.81755  Sterimol/B2: 2.89826  Sterimol/B3: 3.48689
  Sterimol/B4: 8.44527  Sterimol/L: 15.6775 
 
 Surface and Volume Properties
  Accessible surface: 582.145  Positive charged surface: 298.225  Negative charged surface: 270.818  Volume: 346.875
  Hydrophobic surface: 535.328  Hydrophilic surface: 46.817
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.