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PUBCHEM-ZINC02047740

 MMsINC code: MMs02865543
Type: Ionized
Formula: C8H8N2O5-2
SMILES:   o1nc(C(=O)[O-])c(CC(N)C(=O)[O-])c1C
InChI:   InChI=1/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/p-2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.161 g/mol  logS: -0.71007  SlogP: -3.03381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192317  Sterimol/B1: 2.03633  Sterimol/B2: 2.71412  Sterimol/B3: 3.90126
  Sterimol/B4: 7.71365  Sterimol/L: 10.3038 
 
 Surface and Volume Properties
  Accessible surface: 370.84  Positive charged surface: 149.498  Negative charged surface: 221.342  Volume: 174.5
  Hydrophobic surface: 140.292  Hydrophilic surface: 230.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02865542
PUBCHEM-ZINC02047740