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ASINEX-ZINC03121570

 MMsINC code: MMs00286332
Type: Neutral
Formula: C8H9ClFN3O
SMILES:   Clc1nc(N2CCOCC2)c(F)cn1
InChI:   InChI=1/C8H9ClFN3O/c9-8-11-5-6(10)7(12-8)13-1-3-14-4-2-13/h5H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.631 g/mol  logS: -2.4489  SlogP: 1.1057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0785689  Sterimol/B1: 2.63941  Sterimol/B2: 2.79244  Sterimol/B3: 3.27919
  Sterimol/B4: 5.79017  Sterimol/L: 10.4963 
 
 Surface and Volume Properties
  Accessible surface: 376.828  Positive charged surface: 245.144  Negative charged surface: 131.684  Volume: 177.625
  Hydrophobic surface: 318.848  Hydrophilic surface: 57.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.