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PUBCHEM-ZINC02545354

 MMsINC code: MMs02898588
Type: Neutral
Formula: C7BrF4N
SMILES:   Brc1c(F)c(F)c(C#N)c(F)c1F
InChI:   InChI=1/C7BrF4N/c8-3-6(11)4(9)2(1-13)5(10)7(3)12

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.98 g/mol  logS: -4.00612  SlogP: 2.87718  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.04058e-06  Sterimol/B1: 2.16408  Sterimol/B2: 2.16792  Sterimol/B3: 3.8778
  Sterimol/B4: 3.87875  Sterimol/L: 11.3458 
 
 Surface and Volume Properties
  Accessible surface: 336.478  Positive charged surface: 82.0988  Negative charged surface: 254.379  Volume: 149.5
  Hydrophobic surface: 262.172  Hydrophilic surface: 74.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.