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PUBCHEM-ZINC05330061

 MMsINC code: MMs03240978
Type: Neutral
Formula: C13H8Cl3N3O
SMILES:   Clc1c(C#N)c(Cl)nc(Nc2ccc(OC)cc2)c1Cl
InChI:   InChI=1/C13H8Cl3N3O/c1-20-8-4-2-7(3-5-8)18-13-11(15)10(14)9(6-17)12(16)19-13/h2-5H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.586 g/mol  logS: -4.97376  SlogP: 4.66568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244249  Sterimol/B1: 2.53305  Sterimol/B2: 3.15529  Sterimol/B3: 4.54955
  Sterimol/B4: 5.62771  Sterimol/L: 15.89 
 
 Surface and Volume Properties
  Accessible surface: 508.372  Positive charged surface: 217.529  Negative charged surface: 290.843  Volume: 264.5
  Hydrophobic surface: 404.204  Hydrophilic surface: 104.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.