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NCID-ZINC01713817

 MMsINC code: MMs02340226
Type: Neutral
Formula: C22H12N2O2
SMILES:   [O-][n+]1c2-c3c4c(-c2[n+]([O-])c2c1c1c(cc2)cccc1)cccc4ccc3
InChI:   InChI=1/C22H12N2O2/c25-23-18-12-11-13-5-1-2-8-15(13)20(18)24(26)22-17-10-4-7-14-6-3-9-16(19(14)17)21(22)23/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.35 g/mol  logS: -8.25128  SlogP: 4.0604  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.65973e-05  Sterimol/B1: 2.097  Sterimol/B2: 2.15494  Sterimol/B3: 4.21822
  Sterimol/B4: 6.00059  Sterimol/L: 15.9728 
 
 Surface and Volume Properties
  Accessible surface: 530.503  Positive charged surface: 246.487  Negative charged surface: 250.594  Volume: 307.25
  Hydrophobic surface: 488.495  Hydrophilic surface: 42.008
 
 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.