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IBS-ZINC04994093

 MMsINC code: MMs01910571
Type: Tautomer
Formula: C22H16ClN5
SMILES:   Clc1ccc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C)C=2CCC#N)cc1
InChI:   InChI=1/C22H16ClN5/c1-14-17(5-4-12-24)21(26-16-10-8-15(23)9-11-16)28-20-7-3-2-6-19(20)27-22(28)18(14)13-25/h2-3,6-11,26H,4-5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.858 g/mol  logS: -5.97921  SlogP: 5.58487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162021  Sterimol/B1: 3.6478  Sterimol/B2: 4.49091  Sterimol/B3: 5.35007
  Sterimol/B4: 6.7563  Sterimol/L: 13.1802 
 
 Surface and Volume Properties
  Accessible surface: 612.957  Positive charged surface: 295.173  Negative charged surface: 317.784  Volume: 361.25
  Hydrophobic surface: 433.198  Hydrophilic surface: 179.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01910570
IBS-ZINC04994093