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PUBCHEM-ZINC06920928

 MMsINC code: MMs03903172
Type: Neutral
Formula: C21H18ClN3O2
SMILES:   Clc1cc(ccc1)-c1nc(N)c(C#N)c(-c2cc(OC)cc(OC)c2)c1C
InChI:   InChI=1/C21H18ClN3O2/c1-12-19(14-8-16(26-2)10-17(9-14)27-3)18(11-23)21(24)25-20(12)13-5-4-6-15(22)7-13/h4-10H,1-3H3,(H2,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.847 g/mol  logS: -6.32689  SlogP: 4.8485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094913  Sterimol/B1: 3.61867  Sterimol/B2: 3.92946  Sterimol/B3: 4.03386
  Sterimol/B4: 7.25098  Sterimol/L: 16.7601 
 
 Surface and Volume Properties
  Accessible surface: 628.59  Positive charged surface: 379.858  Negative charged surface: 245.874  Volume: 352.375
  Hydrophobic surface: 472.561  Hydrophilic surface: 156.029
 
 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.