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NCID-ZINC01619708

 MMsINC code: MMs02268113
Type: Neutral
Formula: C11H14N2O4
SMILES:   OC1C(O)C(N2C=CC(N)=CC2=O)C=C1CO
InChI:   InChI=1/C11H14N2O4/c12-7-1-2-13(9(15)4-7)8-3-6(5-14)10(16)11(8)17/h1-4,8,10-11,14,16-17H,5,12H2/t8-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=58.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -0.39789  SlogP: -1.7924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12023  Sterimol/B1: 2.55373  Sterimol/B2: 4.27135  Sterimol/B3: 4.29298
  Sterimol/B4: 5.04802  Sterimol/L: 12.7959 
 
 Surface and Volume Properties
  Accessible surface: 438.994  Positive charged surface: 303.584  Negative charged surface: 135.411  Volume: 213.75
  Hydrophobic surface: 197.673  Hydrophilic surface: 241.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.