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CHEMDIV-ZINC04970184

 MMsINC code: MMs00975623
Type: Neutral
Formula: C23H15ClFN3O
SMILES:   Clc1cc2c3n(nc(c3cnc2cc1)-c1ccc(F)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H15ClFN3O/c1-29-18-9-7-17(8-10-18)28-23-19-12-15(24)4-11-21(19)26-13-20(23)22(27-28)14-2-5-16(25)6-3-14/h2-13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.844 g/mol  logS: -7.44884  SlogP: 6.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376891  Sterimol/B1: 2.38183  Sterimol/B2: 2.52207  Sterimol/B3: 3.77134
  Sterimol/B4: 10.0926  Sterimol/L: 17.1887 
 
 Surface and Volume Properties
  Accessible surface: 629.001  Positive charged surface: 327.644  Negative charged surface: 291.905  Volume: 359.875
  Hydrophobic surface: 582.07  Hydrophilic surface: 46.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.