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PUBCHEM-ZINC06425608

 MMsINC code: MMs03725107
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1N(C(C(O)=O)C)C(=O)NC1
InChI:   InChI=1/C6H8N2O4/c1-3(5(10)11)8-4(9)2-7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,10,11)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.69065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: -0.35754  SlogP: -0.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243233  Sterimol/B1: 2.41268  Sterimol/B2: 2.49218  Sterimol/B3: 4.5631
  Sterimol/B4: 4.7837  Sterimol/L: 9.70566 
 
 Surface and Volume Properties
  Accessible surface: 328.125  Positive charged surface: 208.399  Negative charged surface: 119.726  Volume: 141.25
  Hydrophobic surface: 102.724  Hydrophilic surface: 225.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03725108
PUBCHEM-ZINC06425608