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ACROSORGANICS-ZINC00152328

 MMsINC code: MMs00004606
Type: Tautomer
Formula: C5H5ClN2
SMILES:   Clc1nccc(N)c1
InChI:   InChI=1/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.562 g/mol  logS: -0.89317  SlogP: 1.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.54794e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 2.7674
  Sterimol/B4: 5.28564  Sterimol/L: 8.86763 
 
 Surface and Volume Properties
  Accessible surface: 282.303  Positive charged surface: 150.178  Negative charged surface: 132.125  Volume: 112.75
  Hydrophobic surface: 197.882  Hydrophilic surface: 84.421
 
 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:


MMs00004605
ACROSORGANICS-ZINC00152328