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NCID-ZINC01562114

 MMsINC code: MMs02224149
Type: Neutral
Formula: C8H12N2O4
SMILES:   O(CC#CCOC(=O)NC)C(=O)NC
InChI:   InChI=1/C8H12N2O4/c1-9-7(11)13-5-3-4-6-14-8(12)10-2/h5-6H2,1-2H3,(H,9,11)(H,10,12)

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Potential Energy
Epot(MMFF94)=-33.0946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -1.01756  SlogP: -0.298192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107655  Sterimol/B1: 2.37503  Sterimol/B2: 2.37522  Sterimol/B3: 2.99796
  Sterimol/B4: 3.39147  Sterimol/L: 17.4086 
 
 Surface and Volume Properties
  Accessible surface: 458.587  Positive charged surface: 350.631  Negative charged surface: 107.956  Volume: 188.625
  Hydrophobic surface: 248.116  Hydrophilic surface: 210.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.