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CHEMDIV-ZINC01505037

 MMsINC code: MMs00866727
Type: Neutral
Formula: C10H5Br2F3N4
SMILES:   Brc1c2nc([nH]c2c(Br)c2[nH]c(nc12)C)C(F)(F)F
InChI:   InChI=1/C10H5Br2F3N4/c1-2-16-5-3(11)7-8(4(12)6(5)17-2)19-9(18-7)10(13,14)15/h1H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=39.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.98 g/mol  logS: -5.28572  SlogP: 4.60292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151378  Sterimol/B1: 2.51194  Sterimol/B2: 2.77095  Sterimol/B3: 5.37572
  Sterimol/B4: 5.54169  Sterimol/L: 13.5236 
 
 Surface and Volume Properties
  Accessible surface: 483.753  Positive charged surface: 148.366  Negative charged surface: 335.387  Volume: 241.75
  Hydrophobic surface: 308.657  Hydrophilic surface: 175.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00866728
CHEMDIV-ZINC01505037