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IBS-ZINC04837597

 MMsINC code: MMs01900608
Type: Neutral
Formula: C8H6N2O6
SMILES:   O1c2c(OCC1)ccc([N+](=O)[O-])c2[N+](=O)[O-]
InChI:   InChI=1/C8H6N2O6/c11-9(12)5-1-2-6-8(7(5)10(13)14)16-4-3-15-6/h1-2H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.144 g/mol  logS: -3.21494  SlogP: 1.2742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515758  Sterimol/B1: 2.84144  Sterimol/B2: 2.87862  Sterimol/B3: 3.05791
  Sterimol/B4: 6.18482  Sterimol/L: 11.5269 
 
 Surface and Volume Properties
  Accessible surface: 370.211  Positive charged surface: 179.039  Negative charged surface: 191.172  Volume: 168.75
  Hydrophobic surface: 209.051  Hydrophilic surface: 161.16
 
 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.