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PUBCHEM-ZINC06068624

 MMsINC code: MMs03521491
Type: Neutral
Formula: C6H8N2O4
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)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=43.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: 0.04531  SlogP: -0.13148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352776  Sterimol/B1: 3.22345  Sterimol/B2: 3.58064  Sterimol/B3: 3.65603
  Sterimol/B4: 4.77379  Sterimol/L: 9.10027 
 
 Surface and Volume Properties
  Accessible surface: 327.63  Positive charged surface: 180.384  Negative charged surface: 147.246  Volume: 142.875
  Hydrophobic surface: 111.922  Hydrophilic surface: 215.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03521492
PUBCHEM-ZINC06068624