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PUBCHEM-ZINC06072525

 MMsINC code: MMs03525370
Type: Neutral
Formula: C4H8N2O4
SMILES:   OC(C(N)C(O)=O)C(=O)N
InChI:   InChI=1/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2+/m0/s1

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Potential Energy
Epot(MMFF94)=42.9781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.118 g/mol  logS: 0.64624  SlogP: -2.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115109  Sterimol/B1: 2.49203  Sterimol/B2: 3.32936  Sterimol/B3: 3.44547
  Sterimol/B4: 4.01427  Sterimol/L: 9.81559 
 
 Surface and Volume Properties
  Accessible surface: 297.882  Positive charged surface: 182.218  Negative charged surface: 115.664  Volume: 119.875
  Hydrophobic surface: 29.2381  Hydrophilic surface: 268.6439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03525371
PUBCHEM-ZINC06072525