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PUBCHEM-ZINC06091974

 MMsINC code: MMs03538061
Type: Neutral
Formula: C15H14Cl2F3N3O2
SMILES:   Clc1cc(Cl)ccc1C1(OC(OCC(F)(F)F)CC1)Cn1ncnc1
InChI:   InChI=1/C15H14Cl2F3N3O2/c16-10-1-2-11(12(17)5-10)14(6-23-9-21-8-22-23)4-3-13(25-14)24-7-15(18,19)20/h1-2,5,8-9,13H,3-4,6-7H2/t13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.196 g/mol  logS: -4.91525  SlogP: 5.1936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316644  Sterimol/B1: 2.5438  Sterimol/B2: 3.91643  Sterimol/B3: 6.23517
  Sterimol/B4: 6.45721  Sterimol/L: 14.5198 
 
 Surface and Volume Properties
  Accessible surface: 565.192  Positive charged surface: 271.481  Negative charged surface: 293.711  Volume: 309.5
  Hydrophobic surface: 392.796  Hydrophilic surface: 172.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.