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ACROSORGANICS-ZINC02585525

 MMsINC code: MMs00014902
Type: Neutral
Formula: C5H6BrN3
SMILES:   Brc1cc(N)cnc1N
InChI:   InChI=1/C5H6BrN3/c6-4-1-3(7)2-9-5(4)8/h1-2H,7H2,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.028 g/mol  logS: -0.97015  SlogP: 1.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.94855e-07  Sterimol/B1: 2.16568  Sterimol/B2: 2.16632  Sterimol/B3: 3.52315
  Sterimol/B4: 4.76658  Sterimol/L: 9.37874 
 
 Surface and Volume Properties
  Accessible surface: 307.963  Positive charged surface: 173.837  Negative charged surface: 134.126  Volume: 133.5
  Hydrophobic surface: 169.935  Hydrophilic surface: 138.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs00014903
ACROSORGANICS-ZINC02585525