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KEYORGANICS-ZINC03128246

 MMsINC code: MMs02112950
Type: Neutral
Formula: C19H10ClF3N2O
SMILES:   Clc1ccc(cc1)-c1nc(Oc2cc(ccc2)C(F)(F)F)c(cc1)C#N
InChI:   InChI=1/C19H10ClF3N2O/c20-15-7-4-12(5-8-15)17-9-6-13(11-24)18(25-17)26-16-3-1-2-14(10-16)19(21,22)23/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.749 g/mol  logS: -6.75766  SlogP: 6.39628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109856  Sterimol/B1: 2.44459  Sterimol/B2: 5.77082  Sterimol/B3: 5.89405
  Sterimol/B4: 8.33226  Sterimol/L: 13.9893 
 
 Surface and Volume Properties
  Accessible surface: 576.652  Positive charged surface: 206.111  Negative charged surface: 365.134  Volume: 311.375
  Hydrophobic surface: 387.202  Hydrophilic surface: 189.45
 
 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.