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PUBCHEM-ZINC06627589

 MMsINC code: MMs03829301
Type: Neutral
Formula: C20H16ClN3O2
SMILES:   Clc1cc(ccc1)-c1nc(N)c(C#N)c(c1)-c1cc(OC)cc(OC)c1
InChI:   InChI=1/C20H16ClN3O2/c1-25-15-7-13(8-16(9-15)26-2)17-10-19(24-20(23)18(17)11-22)12-4-3-5-14(21)6-12/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)=95.8702 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: 0.055033  Sterimol/B1: 2.13589  Sterimol/B2: 4.98064  Sterimol/B3: 5.19945
  Sterimol/B4: 7.06202  Sterimol/L: 16.3635 
 
 Surface and Volume Properties
  Accessible surface: 620.947  Positive charged surface: 361.118  Negative charged surface: 249.449  Volume: 337.25
  Hydrophobic surface: 463.525  Hydrophilic surface: 157.422
 
 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.