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NCID-ZINC05045592

 MMsINC code: MMs02431194
Type: Neutral
Formula: C6H12N2O6
SMILES:   OC(C(O)C(O)C(=O)N)C(O)C(=O)N
InChI:   InChI=1/C6H12N2O6/c7-5(13)3(11)1(9)2(10)4(12)6(8)14/h1-4,9-12H,(H2,7,13)(H2,8,14)/t1-,2+,3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=67.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.17 g/mol  logS: 0.6625  SlogP: -4.5994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135909  Sterimol/B1: 2.77407  Sterimol/B2: 3.39121  Sterimol/B3: 3.55595
  Sterimol/B4: 3.96624  Sterimol/L: 11.5547 
 
 Surface and Volume Properties
  Accessible surface: 369.855  Positive charged surface: 229.967  Negative charged surface: 139.888  Volume: 165.875
  Hydrophobic surface: 43.9265  Hydrophilic surface: 325.9285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.