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PUBCHEM-ZINC06453640

 MMsINC code: MMs03742051
Type: Neutral
Formula: C20H16ClN3O2
SMILES:   Clc1ccccc1-c1nc(N)c(C#N)c(c1)-c1cc(OC)cc(OC)c1
InChI:   InChI=1/C20H16ClN3O2/c1-25-13-7-12(8-14(9-13)26-2)16-10-19(24-20(23)17(16)11-22)15-5-3-4-6-18(15)21/h3-10H,1-2H3,(H2,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.82 g/mol  logS: -6.16642  SlogP: 4.54008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812211  Sterimol/B1: 2.24735  Sterimol/B2: 5.33148  Sterimol/B3: 5.5266
  Sterimol/B4: 5.66701  Sterimol/L: 16.0202 
 
 Surface and Volume Properties
  Accessible surface: 612.13  Positive charged surface: 371.376  Negative charged surface: 233.628  Volume: 335.75
  Hydrophobic surface: 463.785  Hydrophilic surface: 148.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.