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ASINEX-ZINC00808296

 MMsINC code: MMs00174090
Type: Neutral
Formula: C9H9ClN2O
SMILES:   Clc1nc2c(n1CCO)cccc2
InChI:   InChI=1/C9H9ClN2O/c10-9-11-7-3-1-2-4-8(7)12(9)5-6-13/h1-4,13H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.637 g/mol  logS: -2.83208  SlogP: 1.9484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683411  Sterimol/B1: 2.42986  Sterimol/B2: 3.05728  Sterimol/B3: 3.52202
  Sterimol/B4: 5.68457  Sterimol/L: 11.4354 
 
 Surface and Volume Properties
  Accessible surface: 379.111  Positive charged surface: 198.577  Negative charged surface: 180.533  Volume: 174.75
  Hydrophobic surface: 287.395  Hydrophilic surface: 91.716
 
 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.