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APOLLO-ZINC02512343

 MMsINC code: MMs00052459
Type: Neutral
Formula: C7H5BrFNO
SMILES:   Brc1ccc(F)cc1\C=N\O
InChI:   InChI=1/C7H5BrFNO/c8-7-2-1-6(9)3-5(7)4-10-11/h1-4,11H/b10-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.025 g/mol  logS: -2.59158  SlogP: 2.3963  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.5284e-07  Sterimol/B1: 2.16478  Sterimol/B2: 2.16722  Sterimol/B3: 4.07389
  Sterimol/B4: 4.26721  Sterimol/L: 10.8255 
 
 Surface and Volume Properties
  Accessible surface: 335.056  Positive charged surface: 147.503  Negative charged surface: 187.553  Volume: 152.125
  Hydrophobic surface: 254.994  Hydrophilic surface: 80.062
 
 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.