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KEYORGANICS-ZINC04002823

 MMsINC code: MMs02115522
Type: Tautomer
Formula: C23H16ClN3
SMILES:   Clc1ccccc1\C=C\c1nc2c(n1Cc1cc(ccc1)C#N)cccc2
InChI:   InChI=1/C23H16ClN3/c24-20-9-2-1-8-19(20)12-13-23-26-21-10-3-4-11-22(21)27(23)16-18-7-5-6-17(14-18)15-25/h1-14H,16H2/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.855 g/mol  logS: -6.63081  SlogP: 6.04648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752995  Sterimol/B1: 2.9225  Sterimol/B2: 4.47514  Sterimol/B3: 6.04095
  Sterimol/B4: 6.20607  Sterimol/L: 15.9164 
 
 Surface and Volume Properties
  Accessible surface: 628.49  Positive charged surface: 289.347  Negative charged surface: 339.143  Volume: 358.25
  Hydrophobic surface: 521.549  Hydrophilic surface: 106.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02115521
KEYORGANICS-ZINC04002823