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IBS-ZINC05423113

 MMsINC code: MMs01945932
Type: Neutral
Formula: C13H14N2O3
SMILES:   OC(=O)CNC(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H14N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,14H,5-6,8H2,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -1.76014  SlogP: 1.30127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533898  Sterimol/B1: 2.53339  Sterimol/B2: 3.14537  Sterimol/B3: 3.86118
  Sterimol/B4: 6.78216  Sterimol/L: 15.8589 
 
 Surface and Volume Properties
  Accessible surface: 484.662  Positive charged surface: 295.709  Negative charged surface: 184.234  Volume: 231.125
  Hydrophobic surface: 281.152  Hydrophilic surface: 203.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01945933
IBS-ZINC05423113