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ALFAAESAR-ZINC01724406

 MMsINC code: MMs00022082
Type: Neutral
Formula: C13H8N2O4
SMILES:   O=[N+]([O-])c1c-2c(Cc3cc([N+](=O)[O-])ccc-23)ccc1
InChI:   InChI=1/C13H8N2O4/c16-14(17)10-4-5-11-9(7-10)6-8-2-1-3-12(13(8)11)15(18)19/h1-5,7H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.217 g/mol  logS: -5.8626  SlogP: 3.07417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012458  Sterimol/B1: 2.56011  Sterimol/B2: 2.56272  Sterimol/B3: 3.47892
  Sterimol/B4: 5.77578  Sterimol/L: 13.3835 
 
 Surface and Volume Properties
  Accessible surface: 420.832  Positive charged surface: 162.626  Negative charged surface: 247.79  Volume: 215.125
  Hydrophobic surface: 271.137  Hydrophilic surface: 149.695
 
 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.