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ASINEX-ZINC04953877

 MMsINC code: MMs00412429
Type: Ionized
Formula: C6H5N2O4-
SMILES:   O=C1N(C)C(=O)NC(=C1)C(=O)[O-]
InChI:   InChI=1/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.7042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.116 g/mol  logS: -0.86215  SlogP: -2.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188995  Sterimol/B1: 2.3711  Sterimol/B2: 2.37199  Sterimol/B3: 4.03963
  Sterimol/B4: 4.09184  Sterimol/L: 10.1666 
 
 Surface and Volume Properties
  Accessible surface: 321.79  Positive charged surface: 166.754  Negative charged surface: 155.036  Volume: 136
  Hydrophobic surface: 117.44  Hydrophilic surface: 204.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00412428
ASINEX-ZINC04953877