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ASINEX-ZINC00127028

 MMsINC code: MMs00079382
Type: Tautomer
Formula: C8H6BrF3N3+
SMILES:   Brc1cc2[nH]c([nH+]c2nc1C)C(F)(F)F
InChI:   InChI=1/C8H5BrF3N3/c1-3-4(9)2-5-6(13-3)15-7(14-5)8(10,11)12/h2H,1H3,(H,13,14,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.055 g/mol  logS: -4.05126  SlogP: 2.77822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237097  Sterimol/B1: 2.57395  Sterimol/B2: 2.58175  Sterimol/B3: 2.59347
  Sterimol/B4: 5.39507  Sterimol/L: 11.7194 
 
 Surface and Volume Properties
  Accessible surface: 396.738  Positive charged surface: 156.614  Negative charged surface: 240.124  Volume: 186.25
  Hydrophobic surface: 199.442  Hydrophilic surface: 197.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00079381
ASINEX-ZINC00127028