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ACROSORGANICS-ZINC02585525

 MMsINC code: MMs00014903
Type: Tautomer
Formula: C5H7BrN3+
SMILES:   Brc1cc(N)c[nH+]c1N
InChI:   InChI=1/C5H6BrN3/c6-4-1-3(7)2-9-5(4)8/h1-2H,7H2,(H2,8,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.036 g/mol  logS: -0.94576  SlogP: 0.4276  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28941e-08  Sterimol/B1: 2.1659  Sterimol/B2: 2.1661  Sterimol/B3: 3.77236
  Sterimol/B4: 4.84177  Sterimol/L: 9.43516 
 
 Surface and Volume Properties
  Accessible surface: 316.388  Positive charged surface: 192.848  Negative charged surface: 123.54  Volume: 136.75
  Hydrophobic surface: 147.046  Hydrophilic surface: 169.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00014902
ACROSORGANICS-ZINC02585525