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PUBCHEM-ZINC06068624

 MMsINC code: MMs03521492
Type: Ionized
Formula: C6H7N2O4-
SMILES:   o1nc(O)c(C(N)C(=O)[O-])c1C
InChI:   InChI=1/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.3043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.132 g/mol  logS: -0.21514  SlogP: -1.46618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212077  Sterimol/B1: 2.94048  Sterimol/B2: 3.36639  Sterimol/B3: 3.53668
  Sterimol/B4: 4.95401  Sterimol/L: 9.58516 
 
 Surface and Volume Properties
  Accessible surface: 318.137  Positive charged surface: 141.048  Negative charged surface: 177.089  Volume: 139
  Hydrophobic surface: 114.669  Hydrophilic surface: 203.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03521491
PUBCHEM-ZINC06068624