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PUBCHEM-ZINC05599736

 MMsINC code: MMs03319787
Type: Neutral
Formula: C6H13N3O3
SMILES:   OC(=O)C(N)CC(=O)NN(C)C
InChI:   InChI=1/C6H13N3O3/c1-9(2)8-5(10)3-4(7)6(11)12/h4H,3,7H2,1-2H3,(H,8,10)(H,11,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=47.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.188 g/mol  logS: 0.8949  SlogP: -1.6188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813573  Sterimol/B1: 2.24034  Sterimol/B2: 2.57293  Sterimol/B3: 3.48317
  Sterimol/B4: 4.71289  Sterimol/L: 11.8526 
 
 Surface and Volume Properties
  Accessible surface: 386.761  Positive charged surface: 304.457  Negative charged surface: 82.3038  Volume: 164.875
  Hydrophobic surface: 200.796  Hydrophilic surface: 185.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.