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NCID-ZINC01690135

 MMsINC code: MMs02322478
Type: Neutral
Formula: C18H10N2O2
SMILES:   [O-][n+]1c2-c3c4c(-c2[n+]([O-])c2c1cccc2)cccc4ccc3
InChI:   InChI=1/C18H10N2O2/c21-19-14-9-1-2-10-15(14)20(22)18-13-8-4-6-11-5-3-7-12(16(11)13)17(18)19/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.29 g/mol  logS: -6.3734  SlogP: 2.9072  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.41915e-06  Sterimol/B1: 2.09836  Sterimol/B2: 2.10402  Sterimol/B3: 4.13033
  Sterimol/B4: 5.52342  Sterimol/L: 13.9288 
 
 Surface and Volume Properties
  Accessible surface: 466.23  Positive charged surface: 213.226  Negative charged surface: 231.917  Volume: 258.25
  Hydrophobic surface: 412.06  Hydrophilic surface: 54.17
 
 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.