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PUBCHEM-ZINC05930695

 MMsINC code: MMs03449317
Type: Neutral
Formula: C20H15ClN6
SMILES:   Clc1cnc(nc1Nc1c(cc(cc1C)C#N)C)Nc1ccc(cc1)C#N
InChI:   InChI=1/C20H15ClN6/c1-12-7-15(10-23)8-13(2)18(12)26-19-17(21)11-24-20(27-19)25-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H2,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.835 g/mol  logS: -6.19847  SlogP: 4.97741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109591  Sterimol/B1: 2.53717  Sterimol/B2: 4.5282  Sterimol/B3: 6.23657
  Sterimol/B4: 7.59607  Sterimol/L: 17.9779 
 
 Surface and Volume Properties
  Accessible surface: 631.96  Positive charged surface: 332.706  Negative charged surface: 299.254  Volume: 350.25
  Hydrophobic surface: 435.495  Hydrophilic surface: 196.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.