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CHEMDIV-ZINC01505037

 MMsINC code: MMs00866728
Type: Tautomer
Formula: C10H6Br2F3N4+
SMILES:   Brc1c2[nH]c(nc2c(Br)c2[nH+]c([nH]c12)C(F)(F)F)C
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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.988 g/mol  logS: -5.26133  SlogP: 4.02202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137579  Sterimol/B1: 2.58434  Sterimol/B2: 2.58974  Sterimol/B3: 5.34416
  Sterimol/B4: 5.62189  Sterimol/L: 13.5813 
 
 Surface and Volume Properties
  Accessible surface: 476.753  Positive charged surface: 161.452  Negative charged surface: 315.302  Volume: 244.125
  Hydrophobic surface: 280.756  Hydrophilic surface: 195.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00866727
CHEMDIV-ZINC01505037