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IBS-ZINC01467945

 MMsINC code: MMs01769857
Type: Tautomer
Formula: C22H17ClN4
SMILES:   Clc1ccc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C)C=2CC=C)cc1
InChI:   InChI=1/C22H17ClN4/c1-3-6-17-14(2)18(13-24)22-26-19-7-4-5-8-20(19)27(22)21(17)25-16-11-9-15(23)10-12-16/h3-5,7-12,25H,1,6H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.859 g/mol  logS: -6.84305  SlogP: 5.85718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157114  Sterimol/B1: 3.50726  Sterimol/B2: 4.6637  Sterimol/B3: 5.37112
  Sterimol/B4: 6.51242  Sterimol/L: 13.3689 
 
 Surface and Volume Properties
  Accessible surface: 598.358  Positive charged surface: 294.999  Negative charged surface: 303.359  Volume: 352
  Hydrophobic surface: 458.441  Hydrophilic surface: 139.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01769856
IBS-ZINC01467945