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ASINEX-ZINC03899781

 MMsINC code: MMs00292869
Type: Tautomer
Formula: C18H14ClN3
SMILES:   Clc1ccc(cc1)\C=C(\C#N)/c1nc2c(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/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.784 g/mol  logS: -5.22615  SlogP: 5.04018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385729  Sterimol/B1: 2.07  Sterimol/B2: 2.56569  Sterimol/B3: 4.12539
  Sterimol/B4: 7.58036  Sterimol/L: 17.2776 
 
 Surface and Volume Properties
  Accessible surface: 544.751  Positive charged surface: 266.041  Negative charged surface: 278.71  Volume: 294.5
  Hydrophobic surface: 469.298  Hydrophilic surface: 75.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00292868
ASINEX-ZINC03899781