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ASINEX-ZINC00121128

 MMsINC code: MMs00078324
Type: Neutral
Formula: C12H8BrFN2O
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccccc1F
InChI:   InChI=1/C12H8BrFN2O/c13-9-5-8(6-15-7-9)12(17)16-11-4-2-1-3-10(11)14/h1-7H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.111 g/mol  logS: -3.4821  SlogP: 3.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010367  Sterimol/B1: 2.10091  Sterimol/B2: 2.7351  Sterimol/B3: 2.92586
  Sterimol/B4: 5.35431  Sterimol/L: 14.7815 
 
 Surface and Volume Properties
  Accessible surface: 451.954  Positive charged surface: 210.809  Negative charged surface: 241.144  Volume: 224.25
  Hydrophobic surface: 400.976  Hydrophilic surface: 50.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.