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APOLLO-ZINC02243285

 MMsINC code: MMs00051187
Type: Neutral
Formula: C6H6BrFN2
SMILES:   Brc1cc(NN)c(F)cc1
InChI:   InChI=1/C6H6BrFN2/c7-4-1-2-5(8)6(3-4)10-9/h1-3,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.03 g/mol  logS: -2.47106  SlogP: 1.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00723718  Sterimol/B1: 2.1193  Sterimol/B2: 2.24931  Sterimol/B3: 4.29485
  Sterimol/B4: 5.00322  Sterimol/L: 9.78951 
 
 Surface and Volume Properties
  Accessible surface: 330.853  Positive charged surface: 142.411  Negative charged surface: 188.443  Volume: 144.25
  Hydrophobic surface: 241.208  Hydrophilic surface: 89.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.