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PUBCHEM-ZINC04198794

 MMsINC code: MMs03098340
Type: Neutral
Formula: C4H3BrClN3
SMILES:   Brc1cnc(Cl)nc1N
InChI:   InChI=1/C4H3BrClN3/c5-2-1-8-4(6)9-3(2)7/h1H,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.446 g/mol  logS: -2.7463  SlogP: 1.4747  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.28217e-07  Sterimol/B1: 2.1657  Sterimol/B2: 2.1663  Sterimol/B3: 2.93255
  Sterimol/B4: 5.33487  Sterimol/L: 9.03899 
 
 Surface and Volume Properties
  Accessible surface: 310.772  Positive charged surface: 113.361  Negative charged surface: 197.411  Volume: 132.25
  Hydrophobic surface: 207.849  Hydrophilic surface: 102.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.