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ASINEX-ZINC00199225

MMsINC code: MMs00090949

Type: Ionized
Formula: C14H13N2O3-
SMILES:   O=C(NCCC(=O)[O-])c1cc(nc2c1cccc2)C
InChI:   InChI=1/C14H14N2O3/c1-9-8-11(14(19)15-7-6-13(17)18)10-4-2-3-5-12(10)16-9/h2-5,8H,6-7H2,1H3,(H,15,19)(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.0995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.269 g/mol  logS: -2.57115  SlogP: 0.41302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332428  Sterimol/B1: 1.969  Sterimol/B2: 3.04109  Sterimol/B3: 3.07044
  Sterimol/B4: 8.86447  Sterimol/L: 14.778 
 
 Surface and Volume Properties
  Accessible surface: 485.49  Positive charged surface: 271.995  Negative charged surface: 208.202  Volume: 241.5
  Hydrophobic surface: 329.623  Hydrophilic surface: 155.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00090948
ASINEX-ZINC00199225