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NCID-ZINC01655603

 MMsINC code: MMs02294183
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+/m1/s1

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Potential Energy
Epot(MMFF94)=77.0076 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: 0.140652  Sterimol/B1: 2.93091  Sterimol/B2: 3.13174  Sterimol/B3: 3.34944
  Sterimol/B4: 3.73312  Sterimol/L: 11.6449 
 
 Surface and Volume Properties
  Accessible surface: 366.398  Positive charged surface: 227.671  Negative charged surface: 138.727  Volume: 166.375
  Hydrophobic surface: 53.3821  Hydrophilic surface: 313.0159
 
 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.