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KEYORGANICS-ZINC04002575

 MMsINC code: MMs02115232
Type: Tautomer
Formula: C22H15Cl3N2
SMILES:   Clc1cc(ccc1Cl)Cn1c2c(nc1\C=C\c1ccc(Cl)cc1)cccc2
InChI:   InChI=1/C22H15Cl3N2/c23-17-9-5-15(6-10-17)8-12-22-26-20-3-1-2-4-21(20)27(22)14-16-7-11-18(24)19(25)13-16/h1-13H,14H2/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.735 g/mol  logS: -7.74846  SlogP: 7.4816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693478  Sterimol/B1: 2.45584  Sterimol/B2: 3.80558  Sterimol/B3: 4.21602
  Sterimol/B4: 10.6408  Sterimol/L: 17.0177 
 
 Surface and Volume Properties
  Accessible surface: 652.09  Positive charged surface: 244.785  Negative charged surface: 407.305  Volume: 369.875
  Hydrophobic surface: 621.46  Hydrophilic surface: 30.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02115231
KEYORGANICS-ZINC04002575