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ALFAAESAR-ZINC01604377

 MMsINC code: MMs00021477
Type: Neutral
Formula: C18H12N2O4
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1ccc(cc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H12N2O4/c21-19(22)17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(12-8-16)20(23)24/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.304 g/mol  logS: -7.8181  SlogP: 4.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.13392e-07  Sterimol/B1: 2.10185  Sterimol/B2: 2.10207  Sterimol/B3: 2.42011
  Sterimol/B4: 4.83649  Sterimol/L: 19.0749 
 
 Surface and Volume Properties
  Accessible surface: 541.923  Positive charged surface: 176.74  Negative charged surface: 343.041  Volume: 288.125
  Hydrophobic surface: 375.979  Hydrophilic surface: 165.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.