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PUBCHEM-ZINC05930562

 MMsINC code: MMs03449207
Type: Neutral
Formula: C20H18ClN5
SMILES:   Clc1cnc(nc1Nc1c(cc(cc1C)C)C)Nc1ccc(cc1)C#N
InChI:   InChI=1/C20H18ClN5/c1-12-8-13(2)18(14(3)9-12)25-19-17(21)11-23-20(26-19)24-16-6-4-15(10-22)5-7-16/h4-9,11H,1-3H3,(H2,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.852 g/mol  logS: -6.32146  SlogP: 5.41414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933829  Sterimol/B1: 2.38838  Sterimol/B2: 3.19847  Sterimol/B3: 5.20841
  Sterimol/B4: 9.20247  Sterimol/L: 18.0674 
 
 Surface and Volume Properties
  Accessible surface: 624.193  Positive charged surface: 349.221  Negative charged surface: 274.972  Volume: 346.75
  Hydrophobic surface: 506.681  Hydrophilic surface: 117.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.