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IBS-ZINC05562841

 MMsINC code: MMs01956326
Type: Neutral
Formula: C20H15ClFN3O
SMILES:   Clc1ccc(Nc2nc3CC(CC(=O)c3cn2)c2ccc(F)cc2)cc1
InChI:   InChI=1/C20H15ClFN3O/c21-14-3-7-16(8-4-14)24-20-23-11-17-18(25-20)9-13(10-19(17)26)12-1-5-15(22)6-2-12/h1-8,11,13H,9-10H2,(H,23,24,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=65.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.811 g/mol  logS: -5.76662  SlogP: 4.92537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428304  Sterimol/B1: 2.37908  Sterimol/B2: 4.23043  Sterimol/B3: 4.66877
  Sterimol/B4: 5.04803  Sterimol/L: 20.0526 
 
 Surface and Volume Properties
  Accessible surface: 602.434  Positive charged surface: 314.792  Negative charged surface: 287.642  Volume: 328
  Hydrophobic surface: 513.633  Hydrophilic surface: 88.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.