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OTAVA-ZINC06143351

 MMsINC code: MMs02605685
Type: Neutral
Formula: C24H16Cl3N3O2
SMILES:   Clc1c(COc2ccc(cc2OC)\C=C(/C#N)\c2[nH]c3c(n2)cccc3)c(Cl)ccc1C
l
InChI:   InChI=1/C24H16Cl3N3O2/c1-31-22-11-14(10-15(12-28)24-29-19-4-2-3-5-20(19)30-24)6-9-21(22)32-13-16-17(25)7-8-18(26)23(16)27/h2-11H,13H2,1H3,(H,29,30)/b15-10+

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Potential Energy
Epot(MMFF94)=119.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.77 g/mol  logS: -8.34217  SlogP: 7.44128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336709  Sterimol/B1: 2.2757  Sterimol/B2: 3.61855  Sterimol/B3: 5.82636
  Sterimol/B4: 8.29025  Sterimol/L: 22.1665 
 
 Surface and Volume Properties
  Accessible surface: 751.024  Positive charged surface: 352.585  Negative charged surface: 398.439  Volume: 417.875
  Hydrophobic surface: 645.495  Hydrophilic surface: 105.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.