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MAYBRIDGE-ZINC04390485

 MMsINC code: MMs02174111
Type: Neutral
Formula: C17H14Cl2F3N3O
SMILES:   Clc1cc(cc(Cl)c1)C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
InChI:   InChI=1/C17H14Cl2F3N3O/c18-12-8-11(9-13(19)10-12)16(26)25-6-4-24(5-7-25)15-14(17(20,21)22)2-1-3-23-15/h1-3,8-10H,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.219 g/mol  logS: -4.87386  SlogP: 4.6811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146207  Sterimol/B1: 3.25432  Sterimol/B2: 4.03118  Sterimol/B3: 5.44701
  Sterimol/B4: 5.56051  Sterimol/L: 15.7224 
 
 Surface and Volume Properties
  Accessible surface: 581.038  Positive charged surface: 263.529  Negative charged surface: 317.509  Volume: 321
  Hydrophobic surface: 451.975  Hydrophilic surface: 129.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.