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ASINEX-ZINC00373623

 MMsINC code: MMs00125907
Type: Neutral
Formula: C8H9ClN2O
SMILES:   Clc1ccc(nc1)NC(=O)CC
InChI:   InChI=1/C8H9ClN2O/c1-2-8(12)11-7-4-3-6(9)5-10-7/h3-5H,2H2,1H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.626 g/mol  logS: -1.58351  SlogP: 2.0835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179836  Sterimol/B1: 2.36137  Sterimol/B2: 2.39775  Sterimol/B3: 3.38929
  Sterimol/B4: 4.42097  Sterimol/L: 13.4175 
 
 Surface and Volume Properties
  Accessible surface: 382.459  Positive charged surface: 225.819  Negative charged surface: 156.639  Volume: 167.25
  Hydrophobic surface: 297.232  Hydrophilic surface: 85.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.