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NCID-ZINC05809826

 MMsINC code: MMs02499588
Type: Neutral
Formula: C10H12N2O4
SMILES:   OC1C(O)C(N2C=CC=NC2=O)C=C1CO
InChI:   InChI=1/C10H12N2O4/c13-5-6-4-7(9(15)8(6)14)12-3-1-2-11-10(12)16/h1-4,7-9,13-15H,5H2/t7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=49.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -0.31844  SlogP: -0.9708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196931  Sterimol/B1: 2.49327  Sterimol/B2: 3.57049  Sterimol/B3: 4.83794
  Sterimol/B4: 5.40561  Sterimol/L: 11.9173 
 
 Surface and Volume Properties
  Accessible surface: 404.365  Positive charged surface: 287.727  Negative charged surface: 116.638  Volume: 197.625
  Hydrophobic surface: 177.483  Hydrophilic surface: 226.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.