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PUBCHEM-ZINC04202505

 MMsINC code: MMs03098854
Type: Neutral
Formula: C6H10N2O4
SMILES:   OC(=O)C1NCC(NC1)C(O)=O
InChI:   InChI=1/C6H10N2O4/c9-5(10)3-1-7-4(2-8-3)6(11)12/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=71.2027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.156 g/mol  logS: 0.73506  SlogP: -1.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278463  Sterimol/B1: 2.215  Sterimol/B2: 2.87329  Sterimol/B3: 3.91074
  Sterimol/B4: 4.60364  Sterimol/L: 10.3092 
 
 Surface and Volume Properties
  Accessible surface: 332.455  Positive charged surface: 235.579  Negative charged surface: 96.8767  Volume: 146.625
  Hydrophobic surface: 107.381  Hydrophilic surface: 225.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03098855
PUBCHEM-ZINC04202505