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KEYORGANICS-ZINC01391779

 MMsINC code: MMs02100197
Type: Neutral
Formula: C11H6ClF3N2O
SMILES:   Clc1n(nc(C(F)(F)F)c1C=O)-c1ccccc1
InChI:   InChI=1/C11H6ClF3N2O/c12-10-8(6-18)9(11(13,14)15)16-17(10)7-4-2-1-3-5-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.629 g/mol  logS: -3.79992  SlogP: 3.6685  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0355368  Sterimol/B1: 2.73838  Sterimol/B2: 3.18078  Sterimol/B3: 4.13066
  Sterimol/B4: 4.89584  Sterimol/L: 12.5951 
 
 Surface and Volume Properties
  Accessible surface: 424.952  Positive charged surface: 140.197  Negative charged surface: 284.755  Volume: 210.125
  Hydrophobic surface: 259.733  Hydrophilic surface: 165.219
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.