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ALFAAESAR-ZINC01556184

 MMsINC code: MMs00021286
Type: Neutral
Formula: C13H8N2O5
SMILES:   O=C(c1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H8N2O5/c16-13(9-3-1-5-11(7-9)14(17)18)10-4-2-6-12(8-10)15(19)20/h1-8H

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Potential Energy
Epot(MMFF94)=106.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.216 g/mol  logS: -5.03815  SlogP: 2.734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520761  Sterimol/B1: 2.22607  Sterimol/B2: 3.6452  Sterimol/B3: 3.82766
  Sterimol/B4: 5.93741  Sterimol/L: 12.2323 
 
 Surface and Volume Properties
  Accessible surface: 442.655  Positive charged surface: 160.729  Negative charged surface: 281.927  Volume: 224.875
  Hydrophobic surface: 258.96  Hydrophilic surface: 183.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.