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PUBCHEM-ZINC06554463

 MMsINC code: MMs03793327
Type: Neutral
Formula: C20H16ClN3O
SMILES:   Clc1cc(ccc1)-c1nc(N)c(C#N)c(c1)-c1ccc(OCC)cc1
InChI:   InChI=1/C20H16ClN3O/c1-2-25-16-8-6-13(7-9-16)17-11-19(24-20(23)18(17)12-22)14-4-3-5-15(21)10-14/h3-11H,2H2,1H3,(H2,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.821 g/mol  logS: -6.44325  SlogP: 4.92158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248059  Sterimol/B1: 2.79317  Sterimol/B2: 3.42507  Sterimol/B3: 5.36334
  Sterimol/B4: 7.60914  Sterimol/L: 17.6386 
 
 Surface and Volume Properties
  Accessible surface: 616.516  Positive charged surface: 322.075  Negative charged surface: 283.881  Volume: 331.75
  Hydrophobic surface: 449.73  Hydrophilic surface: 166.786
 
 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.