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ASINEX-ZINC06677789

 MMsINC code: MMs00442170
Type: Neutral
Formula: C11H9ClN2O2
SMILES:   Clc1ccc(cc1)-c1n(nc(c1)C(O)=O)C
InChI:   InChI=1/C11H9ClN2O2/c1-14-10(6-9(13-14)11(15)16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.658 g/mol  logS: -2.96672  SlogP: 2.7979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173905  Sterimol/B1: 2.08054  Sterimol/B2: 2.16935  Sterimol/B3: 2.74228
  Sterimol/B4: 6.60007  Sterimol/L: 14.7678 
 
 Surface and Volume Properties
  Accessible surface: 427.107  Positive charged surface: 208.409  Negative charged surface: 218.698  Volume: 203.25
  Hydrophobic surface: 292.122  Hydrophilic surface: 134.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00442171
ASINEX-ZINC06677789