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PUBCHEM-ZINC05829464

 MMsINC code: MMs03404587
Type: Ionized
Formula: C6H6N2O4-2
SMILES:   O=C([O-])C(N)C(CC(=O)[O-])C#N
InChI:   InChI=1/C6H8N2O4/c7-2-3(1-4(9)10)5(8)6(11)12/h3,5H,1,8H2,(H,9,10)(H,11,12)/p-2/t3-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: 0.18975  SlogP: -3.65662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137827  Sterimol/B1: 2.91715  Sterimol/B2: 3.04941  Sterimol/B3: 3.19874
  Sterimol/B4: 5.15052  Sterimol/L: 10.8142 
 
 Surface and Volume Properties
  Accessible surface: 326.078  Positive charged surface: 135.52  Negative charged surface: 190.558  Volume: 140.625
  Hydrophobic surface: 51.891  Hydrophilic surface: 274.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03404586
PUBCHEM-ZINC05829464