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CHEMBRIDGE-ZINC00451618

 MMsINC code: MMs00618930
Type: Tautomer
Formula: C10H8ClF3N2
SMILES:   ClC(F)C(F)(F)n1c2c(nc1C)cccc2
InChI:   InChI=1/C10H8ClF3N2/c1-6-15-7-4-2-3-5-8(7)16(6)10(13,14)9(11)12/h2-5,9H,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.635 g/mol  logS: -3.41988  SlogP: 4.15982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07428  Sterimol/B1: 2.47893  Sterimol/B2: 2.95286  Sterimol/B3: 3.47361
  Sterimol/B4: 6.57886  Sterimol/L: 11.7031 
 
 Surface and Volume Properties
  Accessible surface: 400.376  Positive charged surface: 150.467  Negative charged surface: 249.909  Volume: 195.75
  Hydrophobic surface: 236.342  Hydrophilic surface: 164.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00618929
CHEMBRIDGE-ZINC00451618