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PUBCHEM-ZINC04203660

 MMsINC code: MMs03099722
Type: Neutral
Formula: C5H4BrIN2
SMILES:   Ic1cc(Br)cnc1N
InChI:   InChI=1/C5H4BrIN2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.909 g/mol  logS: -2.24079  SlogP: 2.0309  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.66477e-07  Sterimol/B1: 2.35736  Sterimol/B2: 2.35864  Sterimol/B3: 3.76916
  Sterimol/B4: 4.72087  Sterimol/L: 10.0528 
 
 Surface and Volume Properties
  Accessible surface: 337.425  Positive charged surface: 115.366  Negative charged surface: 222.058  Volume: 154.625
  Hydrophobic surface: 261.35  Hydrophilic surface: 76.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.