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PUBCHEM-ZINC05933645

 MMsINC code: MMs03451550
Type: Neutral
Formula: C16H8ClF3N2O2
SMILES:   Clc1cc2c(NC(OC2(C#Cc2ccncc2)C(F)(F)F)=O)cc1
InChI:   InChI=1/C16H8ClF3N2O2/c17-11-1-2-13-12(9-11)15(16(18,19)20,24-14(23)22-13)6-3-10-4-7-21-8-5-10/h1-2,4-5,7-9H,(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.699 g/mol  logS: -5.04147  SlogP: 4.83781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075289  Sterimol/B1: 3.07826  Sterimol/B2: 3.65737  Sterimol/B3: 4.14205
  Sterimol/B4: 7.43959  Sterimol/L: 13.9116 
 
 Surface and Volume Properties
  Accessible surface: 525.677  Positive charged surface: 224.224  Negative charged surface: 301.453  Volume: 276.875
  Hydrophobic surface: 339.497  Hydrophilic surface: 186.18
 
 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.