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PUBCHEM-ZINC06068626

 MMsINC code: MMs03521494
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-/m1/s1

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Potential Energy
Epot(MMFF94)=16.5489 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: 0.12115  Sterimol/B1: 2.8405  Sterimol/B2: 3.34523  Sterimol/B3: 3.8895
  Sterimol/B4: 5.08373  Sterimol/L: 9.24908 
 
 Surface and Volume Properties
  Accessible surface: 316.428  Positive charged surface: 149.134  Negative charged surface: 167.294  Volume: 137.75
  Hydrophobic surface: 117.387  Hydrophilic surface: 199.041
 
 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:


MMs03521493
PUBCHEM-ZINC06068626