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OAKWOOD-ZINC04290573

 MMsINC code: MMs02551156
Type: Neutral
Formula: C6H3Br2F2N
SMILES:   Brc1c(F)c(Br)c(F)cc1N
InChI:   InChI=1/C6H3Br2F2N/c7-4-2(9)1-3(11)5(8)6(4)10/h1H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.901 g/mol  logS: -3.8765  SlogP: 3.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.25289e-07  Sterimol/B1: 2.16555  Sterimol/B2: 2.16748  Sterimol/B3: 2.48377
  Sterimol/B4: 6.1151  Sterimol/L: 10.1482 
 
 Surface and Volume Properties
  Accessible surface: 342.665  Positive charged surface: 94.0429  Negative charged surface: 248.622  Volume: 161.125
  Hydrophobic surface: 293.821  Hydrophilic surface: 48.844
 
 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.