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PUBCHEM-ZINC06273766

 MMsINC code: MMs03652523
Type: Neutral
Formula: C20H17ClN4
SMILES:   Clc1ccccc1-c1nc(N)c(C#N)c(c1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H17ClN4/c1-25(2)14-9-7-13(8-10-14)16-11-19(24-20(23)17(16)12-22)15-5-3-4-6-18(15)21/h3-11H,1-2H3,(H2,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.837 g/mol  logS: -5.99307  SlogP: 4.58888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497141  Sterimol/B1: 2.74237  Sterimol/B2: 4.05504  Sterimol/B3: 5.05629
  Sterimol/B4: 5.95029  Sterimol/L: 16.6932 
 
 Surface and Volume Properties
  Accessible surface: 594.965  Positive charged surface: 356.516  Negative charged surface: 231.115  Volume: 335.25
  Hydrophobic surface: 468.622  Hydrophilic surface: 126.343
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.