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ACROSORGANICS-ZINC00061944

 MMsINC code: MMs00003614
Type: Tautomer
Formula: C5H7BrN3+
SMILES:   Brc1cc(N)c([nH+]c1)N
InChI:   InChI=1/C5H6BrN3/c6-3-1-4(7)5(8)9-2-3/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)=40.9567 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: 1.73274e-08  Sterimol/B1: 2.16579  Sterimol/B2: 2.16621  Sterimol/B3: 2.72782
  Sterimol/B4: 4.99934  Sterimol/L: 9.90013 
 
 Surface and Volume Properties
  Accessible surface: 318.67  Positive charged surface: 186.874  Negative charged surface: 131.795  Volume: 138.875
  Hydrophobic surface: 153.305  Hydrophilic surface: 165.365
 
 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:


MMs00003613
ACROSORGANICS-ZINC00061944