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IBS-ZINC05163903

 MMsINC code: MMs01926441
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1cc(Nc2nc(nc3c2oc2c3cccc2)C)ccc1OC
InChI:   InChI=1/C18H14ClN3O2/c1-10-20-16-12-5-3-4-6-14(12)24-17(16)18(21-10)22-11-7-8-15(23-2)13(19)9-11/h3-9H,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -6.25709  SlogP: 5.09002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174817  Sterimol/B1: 2.16152  Sterimol/B2: 2.54337  Sterimol/B3: 4.13434
  Sterimol/B4: 8.30133  Sterimol/L: 18.2139 
 
 Surface and Volume Properties
  Accessible surface: 569.213  Positive charged surface: 338.965  Negative charged surface: 224.484  Volume: 305.125
  Hydrophobic surface: 500.769  Hydrophilic surface: 68.444
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.