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ASINEX-ZINC01329563

 MMsINC code: MMs00236709
Type: Neutral
Formula: C12H8ClFN2O2
SMILES:   Clc1cc(Nc2ncccc2C(O)=O)ccc1F
InChI:   InChI=1/C12H8ClFN2O2/c13-9-6-7(3-4-10(9)14)16-11-8(12(17)18)2-1-5-15-11/h1-6H,(H,15,16)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.659 g/mol  logS: -3.05699  SlogP: 3.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362612  Sterimol/B1: 2.21923  Sterimol/B2: 2.74709  Sterimol/B3: 3.74393
  Sterimol/B4: 6.26464  Sterimol/L: 12.665 
 
 Surface and Volume Properties
  Accessible surface: 442.591  Positive charged surface: 220.861  Negative charged surface: 221.73  Volume: 219.25
  Hydrophobic surface: 336.218  Hydrophilic surface: 106.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00236710
ASINEX-ZINC01329563