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NCID-ZINC01603200

 MMsINC code: MMs02255938
Type: Tautomer
Formula: C6H8ClN2+
SMILES:   Clc1cc(C)c([nH+]c1)N
InChI:   InChI=1/C6H7ClN2/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3,(H2,8,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.597 g/mol  logS: -1.02925  SlogP: 1.04472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277024  Sterimol/B1: 2.37882  Sterimol/B2: 2.37917  Sterimol/B3: 2.73832
  Sterimol/B4: 5.23333  Sterimol/L: 9.26587 
 
 Surface and Volume Properties
  Accessible surface: 312.787  Positive charged surface: 190.493  Negative charged surface: 122.294  Volume: 133.625
  Hydrophobic surface: 205.826  Hydrophilic surface: 106.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02255937
NCID-ZINC01603200