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IBS-ZINC00500588

 MMsINC code: MMs01741009
Type: Neutral
Formula: C8H9BrN3+
SMILES:   Brc1cc2[nH]c([nH+]c2nc1C)C
InChI:   InChI=1/C8H8BrN3/c1-4-6(9)3-7-8(10-4)12-5(2)11-7/h3H,1-2H3,(H,10,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.085 g/mol  logS: -3.15518  SlogP: 1.75634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199057  Sterimol/B1: 2.3796  Sterimol/B2: 2.52712  Sterimol/B3: 2.57441
  Sterimol/B4: 5.39572  Sterimol/L: 11.4664 
 
 Surface and Volume Properties
  Accessible surface: 376.958  Positive charged surface: 216.347  Negative charged surface: 160.611  Volume: 176.875
  Hydrophobic surface: 279.223  Hydrophilic surface: 97.735
 
 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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Ions/Tautomers related molecules


MMs01741010
IBS-ZINC00500588