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NCID-ZINC01686881

 MMsINC code: MMs02319687
Type: Neutral
Formula: C8H12N2O4
SMILES:   O(CC)C(=O)NC#CNC(OCC)=O
InChI:   InChI=1/C8H12N2O4/c1-3-13-7(11)9-5-6-10-8(12)14-4-2/h3-4H2,1-2H3,(H,9,11)(H,10,12)

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Potential Energy
Epot(MMFF94)=-7.64558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -1.7839  SlogP: 0.397008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104289  Sterimol/B1: 2.37495  Sterimol/B2: 2.37569  Sterimol/B3: 2.72968
  Sterimol/B4: 3.31118  Sterimol/L: 17.7042 
 
 Surface and Volume Properties
  Accessible surface: 451.588  Positive charged surface: 341.19  Negative charged surface: 110.398  Volume: 187.875
  Hydrophobic surface: 256.869  Hydrophilic surface: 194.719
 
 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.