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NCID-ZINC01713821

 MMsINC code: MMs02340230
Type: Neutral
Formula: C19H12N2O2
SMILES:   [O-][n+]1c2-c3c4c(-c2[n+]([O-])c2c1cc(cc2)C)cccc4ccc3
InChI:   InChI=1/C19H12N2O2/c1-11-8-9-15-16(10-11)21(23)19-14-7-3-5-12-4-2-6-13(17(12)14)18(19)20(15)22/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.317 g/mol  logS: -6.84732  SlogP: 3.21562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00329193  Sterimol/B1: 2.10331  Sterimol/B2: 2.51199  Sterimol/B3: 4.22327
  Sterimol/B4: 5.55734  Sterimol/L: 15.2048 
 
 Surface and Volume Properties
  Accessible surface: 500.729  Positive charged surface: 240.005  Negative charged surface: 237.974  Volume: 279
  Hydrophobic surface: 449.351  Hydrophilic surface: 51.378
 
 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.