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KEYORGANICS-ZINC01398722

 MMsINC code: MMs02105040
Type: Neutral
Formula: C8H8ClN2+
SMILES:   Clc1c2[nH+]c([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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.619 g/mol  logS: -2.50677  SlogP: 1.94382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01493  Sterimol/B1: 2.09815  Sterimol/B2: 2.52808  Sterimol/B3: 4.08095
  Sterimol/B4: 5.1285  Sterimol/L: 10.4098 
 
 Surface and Volume Properties
  Accessible surface: 345.235  Positive charged surface: 193.368  Negative charged surface: 151.867  Volume: 154.375
  Hydrophobic surface: 265.82  Hydrophilic surface: 79.415
 
 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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Ions/Tautomers related molecules


MMs02105041
KEYORGANICS-ZINC01398722