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PUBCHEM-ZINC05601194

 MMsINC code: MMs03320641
Type: Neutral
Formula: C6H10N2O3
SMILES:   OC(=O)C(NC(=O)CN)C=C
InChI:   InChI=1/C6H10N2O3/c1-2-4(6(10)11)8-5(9)3-7/h2,4H,1,3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=47.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 0.05346  SlogP: -1.2995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955446  Sterimol/B1: 2.20673  Sterimol/B2: 2.51496  Sterimol/B3: 3.74834
  Sterimol/B4: 5.66321  Sterimol/L: 11.3805 
 
 Surface and Volume Properties
  Accessible surface: 344.992  Positive charged surface: 219.671  Negative charged surface: 125.321  Volume: 146.875
  Hydrophobic surface: 103.442  Hydrophilic surface: 241.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.