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CHEMBRIDGE-ZINC00188182

 MMsINC code: MMs00594142
Type: Tautomer
Formula: C9H5ClF4N2
SMILES:   Clc1cc2nc([nH]c2cc1)C(F)C(F)(F)F
InChI:   InChI=1/C9H5ClF4N2/c10-4-1-2-5-6(3-4)16-8(15-5)7(11)9(12,13)14/h1-3,7H,(H,15,16)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.598 g/mol  logS: -3.75093  SlogP: 4.3046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508817  Sterimol/B1: 3.16938  Sterimol/B2: 3.35728  Sterimol/B3: 3.4296
  Sterimol/B4: 4.51331  Sterimol/L: 12.9027 
 
 Surface and Volume Properties
  Accessible surface: 397.423  Positive charged surface: 127.993  Negative charged surface: 269.429  Volume: 179.5
  Hydrophobic surface: 218.638  Hydrophilic surface: 178.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00594141
CHEMBRIDGE-ZINC00188182