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ASINEX-ZINC03899781

 MMsINC code: MMs00292868
Type: Neutral
Formula: C18H15ClN3+
SMILES:   Clc1ccc(cc1)\C=C(\C#N)/c1[nH+]c2c(n1CC)cccc2
InChI:   InChI=1/C18H14ClN3/c1-2-22-17-6-4-3-5-16(17)21-18(22)14(12-20)11-13-7-9-15(19)10-8-13/h3-11H,2H2,1H3/p+1/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.792 g/mol  logS: -5.20176  SlogP: 4.45928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391819  Sterimol/B1: 2.53299  Sterimol/B2: 3.46848  Sterimol/B3: 3.52013
  Sterimol/B4: 7.85518  Sterimol/L: 17.3114 
 
 Surface and Volume Properties
  Accessible surface: 553.185  Positive charged surface: 290.803  Negative charged surface: 262.381  Volume: 301.375
  Hydrophobic surface: 439.345  Hydrophilic surface: 113.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00292869
ASINEX-ZINC03899781