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APOLLO-ZINC00090518

 MMsINC code: MMs00042583
Type: Tautomer
Formula: C8H4ClF3N2
SMILES:   Clc1cc(cc2[nH]cnc12)C(F)(F)F
InChI:   InChI=1/C8H4ClF3N2/c9-5-1-4(8(10,11)12)2-6-7(5)14-3-13-6/h1-3H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.581 g/mol  logS: -3.59542  SlogP: 3.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275645  Sterimol/B1: 2.15581  Sterimol/B2: 2.5463  Sterimol/B3: 2.81489
  Sterimol/B4: 6.49723  Sterimol/L: 10.8214 
 
 Surface and Volume Properties
  Accessible surface: 355.208  Positive charged surface: 132.532  Negative charged surface: 222.677  Volume: 158.25
  Hydrophobic surface: 202.799  Hydrophilic surface: 152.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00042582
APOLLO-ZINC00090518