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CHEMBRIDGE-ZINC03613388

 MMsINC code: MMs00753935
Type: Neutral
Formula: C9H12N2O4
SMILES:   o1nc(cc1C)C(=O)NCC(OCC)=O
InChI:   InChI=1/C9H12N2O4/c1-3-14-8(12)5-10-9(13)7-4-6(2)15-11-7/h4H,3,5H2,1-2H3,(H,10,13)

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Potential Energy
Epot(MMFF94)=41.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.37905  SlogP: 0.27592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0127101  Sterimol/B1: 2.37455  Sterimol/B2: 2.51238  Sterimol/B3: 3.28421
  Sterimol/B4: 3.75988  Sterimol/L: 16.4206 
 
 Surface and Volume Properties
  Accessible surface: 445.575  Positive charged surface: 274.751  Negative charged surface: 170.824  Volume: 193.375
  Hydrophobic surface: 291.772  Hydrophilic surface: 153.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.