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APOLLO-ZINC02504703

 MMsINC code: MMs00052271
Type: Neutral
Formula: C6H4ClF2N
SMILES:   Clc1c(N)cc(F)cc1F
InChI:   InChI=1/C6H4ClF2N/c7-6-4(9)1-3(8)2-5(6)10/h1-2H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.554 g/mol  logS: -2.43001  SlogP: 2.2004  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.08591e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0987  Sterimol/B3: 2.48083
  Sterimol/B4: 5.8647  Sterimol/L: 8.65799 
 
 Surface and Volume Properties
  Accessible surface: 296.825  Positive charged surface: 118.872  Negative charged surface: 177.953  Volume: 124.125
  Hydrophobic surface: 242.183  Hydrophilic surface: 54.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.