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PUBCHEM-ZINC02029765

 MMsINC code: MMs02858730
Type: Neutral
Formula: C10H4ClF7N2
SMILES:   Clc1cc2[nH]c(nc2cc1)C(F)(F)C(F)(F)C(F)(F)F
InChI:   InChI=1/C10H4ClF7N2/c11-4-1-2-5-6(3-4)20-7(19-5)8(12,13)9(14,15)10(16,17)18/h1-3H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.595 g/mol  logS: -4.83392  SlogP: 5.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329942  Sterimol/B1: 2.63839  Sterimol/B2: 2.64051  Sterimol/B3: 2.97098
  Sterimol/B4: 4.83247  Sterimol/L: 14.1765 
 
 Surface and Volume Properties
  Accessible surface: 434.744  Positive charged surface: 107.804  Negative charged surface: 326.94  Volume: 204.5
  Hydrophobic surface: 203.464  Hydrophilic surface: 231.28
 
 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.