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ASINEX-ZINC00161988

 MMsINC code: MMs00083293
Type: Tautomer
Formula: C8H10ClN
SMILES:   Clc1ccccc1CNC
InChI:   InChI=1/C8H10ClN/c1-10-6-7-4-2-3-5-8(7)9/h2-5,10H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.628 g/mol  logS: -1.85967  SlogP: 2.3258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585807  Sterimol/B1: 2.38557  Sterimol/B2: 3.26125  Sterimol/B3: 3.67424
  Sterimol/B4: 4.6282  Sterimol/L: 10.9596 
 
 Surface and Volume Properties
  Accessible surface: 337.728  Positive charged surface: 206.123  Negative charged surface: 131.605  Volume: 155.625
  Hydrophobic surface: 314.438  Hydrophilic surface: 23.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00083292
ASINEX-ZINC00161988