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KEYORGANICS-ZINC01400599

 MMsINC code: MMs02106207
Type: Neutral
Formula: C16H10ClF3N2O
SMILES:   Clc1cc(cnc1-n1cc(c2c1cccc2)C(=O)C)C(F)(F)F
InChI:   InChI=1/C16H10ClF3N2O/c1-9(23)12-8-22(14-5-3-2-4-11(12)14)15-13(17)6-10(7-21-15)16(18,19)20/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.716 g/mol  logS: -4.54888  SlogP: 5.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445967  Sterimol/B1: 1.969  Sterimol/B2: 2.73163  Sterimol/B3: 4.19665
  Sterimol/B4: 8.98955  Sterimol/L: 13.7542 
 
 Surface and Volume Properties
  Accessible surface: 509.425  Positive charged surface: 198.506  Negative charged surface: 305.493  Volume: 274.25
  Hydrophobic surface: 352.537  Hydrophilic surface: 156.888
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.