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PUBCHEM-ZINC05945779

 MMsINC code: MMs03455835
Type: Neutral
Formula: C15H10ClF3N2O2
SMILES:   Clc1cc(C(=O)N\N=C\c2ccccc2C(F)(F)F)c(O)cc1
InChI:   InChI=1/C15H10ClF3N2O2/c16-10-5-6-13(22)11(7-10)14(23)21-20-8-9-3-1-2-4-12(9)15(17,18)19/h1-8,22H,(H,21,23)/b20-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.704 g/mol  logS: -4.96704  SlogP: 4.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00607147  Sterimol/B1: 2.535  Sterimol/B2: 2.74114  Sterimol/B3: 3.99281
  Sterimol/B4: 5.80697  Sterimol/L: 16.4901 
 
 Surface and Volume Properties
  Accessible surface: 528.965  Positive charged surface: 228.108  Negative charged surface: 300.857  Volume: 271.125
  Hydrophobic surface: 359.299  Hydrophilic surface: 169.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.