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ASINEX-ZINC00286090

 MMsINC code: MMs00108940
Type: Neutral
Formula: C8H8N2O4
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C(=O)N
InChI:   InChI=1/C8H8N2O4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -2.50405  SlogP: 1.4565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798654  Sterimol/B1: 2.41988  Sterimol/B2: 2.64439  Sterimol/B3: 3.72835
  Sterimol/B4: 4.81481  Sterimol/L: 13.1997 
 
 Surface and Volume Properties
  Accessible surface: 385.444  Positive charged surface: 194.115  Negative charged surface: 191.329  Volume: 161.875
  Hydrophobic surface: 171.709  Hydrophilic surface: 213.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.