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APOLLO-ZINC02556097

 MMsINC code: MMs00053333
Type: Neutral
Formula: C14H9Cl3FN3O2
SMILES:   ClC(NC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1)=C(Cl)Cl
InChI:   InChI=1/C14H9Cl3FN3O2/c15-12(16)13(17)21-14(22)20-9-3-6-11(19-7-9)23-10-4-1-8(18)2-5-10/h1-7H,(H2,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.602 g/mol  logS: -5.60368  SlogP: 5.1953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444824  Sterimol/B1: 2.35561  Sterimol/B2: 3.79395  Sterimol/B3: 4.23907
  Sterimol/B4: 4.75133  Sterimol/L: 18.6537 
 
 Surface and Volume Properties
  Accessible surface: 577.561  Positive charged surface: 242.81  Negative charged surface: 334.75  Volume: 290.125
  Hydrophobic surface: 500.857  Hydrophilic surface: 76.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.