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PUBCHEM-ZINC06761114

 MMsINC code: MMs03854424
Type: Neutral
Formula: C6H10N2O3
SMILES:   OC(=O)C(N)CC(C(=O)N)=C
InChI:   InChI=1/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=28.7054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 0.05596  SlogP: -1.1701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120419  Sterimol/B1: 2.25446  Sterimol/B2: 2.93639  Sterimol/B3: 3.01381
  Sterimol/B4: 5.57774  Sterimol/L: 10.5911 
 
 Surface and Volume Properties
  Accessible surface: 325.092  Positive charged surface: 184.001  Negative charged surface: 141.091  Volume: 140.75
  Hydrophobic surface: 75.5247  Hydrophilic surface: 249.5673
 
 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


MMs03854425
PUBCHEM-ZINC06761114