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PUBCHEM-ZINC05940555

 MMsINC code: MMs03453971
Type: Neutral
Formula: C16H8ClF3N2O2
SMILES:   Clc1cc2c(NC(OC2(C#Cc2ncccc2)C(F)(F)F)=O)cc1
InChI:   InChI=1/C16H8ClF3N2O2/c17-10-4-5-13-12(9-10)15(16(18,19)20,24-14(23)22-13)7-6-11-3-1-2-8-21-11/h1-5,8-9H,(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.699 g/mol  logS: -5.19439  SlogP: 4.83781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705704  Sterimol/B1: 2.76716  Sterimol/B2: 4.49301  Sterimol/B3: 4.75862
  Sterimol/B4: 6.24938  Sterimol/L: 14.4669 
 
 Surface and Volume Properties
  Accessible surface: 523.583  Positive charged surface: 200.96  Negative charged surface: 322.623  Volume: 275.125
  Hydrophobic surface: 331.999  Hydrophilic surface: 191.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.