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KEYORGANICS-ZINC01398722

 MMsINC code: MMs02105041
Type: Tautomer
Formula: C8H7ClN2
SMILES:   Clc1c2nc([nH]c2ccc1)C
InChI:   InChI=1/C8H7ClN2/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.611 g/mol  logS: -2.53116  SlogP: 2.52472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146618  Sterimol/B1: 2.09883  Sterimol/B2: 2.51208  Sterimol/B3: 4.19417
  Sterimol/B4: 4.93406  Sterimol/L: 10.405 
 
 Surface and Volume Properties
  Accessible surface: 345.083  Positive charged surface: 175.278  Negative charged surface: 169.805  Volume: 150.625
  Hydrophobic surface: 301.511  Hydrophilic surface: 43.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02105040
KEYORGANICS-ZINC01398722