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CHEMBRIDGE-ZINC03877123

 MMsINC code: MMs00755437
Type: Neutral
Formula: C16H14ClN2+
SMILES:   Clc1ccc(cc1)\C=C\c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C16H13ClN2/c1-19-15-5-3-2-4-14(15)18-16(19)11-8-12-6-9-13(17)10-7-12/h2-11H,1H3/p+1/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.755 g/mol  logS: -4.48759  SlogP: 4.1754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311111  Sterimol/B1: 1.99469  Sterimol/B2: 2.39828  Sterimol/B3: 3.505
  Sterimol/B4: 6.81671  Sterimol/L: 17.3757 
 
 Surface and Volume Properties
  Accessible surface: 506.636  Positive charged surface: 283.138  Negative charged surface: 223.498  Volume: 266.125
  Hydrophobic surface: 444.875  Hydrophilic surface: 61.761
 
 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


MMs00755438
CHEMBRIDGE-ZINC03877123