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CHEMBRIDGE-ZINC00225653

 MMsINC code: MMs00596623
Type: Neutral
Formula: C7H7BrN3+
SMILES:   Brc1cc2[nH]c[nH+]c2nc1C
InChI:   InChI=1/C7H6BrN3/c1-4-5(8)2-6-7(11-4)10-3-9-6/h2-3H,1H3,(H,9,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.058 g/mol  logS: -3.16289  SlogP: 1.44792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158962  Sterimol/B1: 2.38047  Sterimol/B2: 2.38057  Sterimol/B3: 2.8869
  Sterimol/B4: 5.38459  Sterimol/L: 10.418 
 
 Surface and Volume Properties
  Accessible surface: 352.064  Positive charged surface: 211.205  Negative charged surface: 140.859  Volume: 161.625
  Hydrophobic surface: 221.462  Hydrophilic surface: 130.602
 
 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


MMs00596624
CHEMBRIDGE-ZINC00225653