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ACROSORGANICS-ZINC00088441

 MMsINC code: MMs00003906
Type: Neutral
Formula: C8H7ClN2
SMILES:   ClCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.611 g/mol  logS: -2.37524  SlogP: 2.5681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0302145  Sterimol/B1: 2.22344  Sterimol/B2: 3.24639  Sterimol/B3: 3.56048
  Sterimol/B4: 4.666  Sterimol/L: 11.0992 
 
 Surface and Volume Properties
  Accessible surface: 350.438  Positive charged surface: 173.589  Negative charged surface: 176.849  Volume: 151.25
  Hydrophobic surface: 220.568  Hydrophilic surface: 129.87
 
 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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Ions/Tautomers related molecules


MMs00003907
ACROSORGANICS-ZINC00088441