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PUBCHEM-ZINC05974291

 MMsINC code: MMs03469951
Type: Neutral
Formula: C8H7BrN4
SMILES:   Brc1cc2c(nc(nc2N)N)cc1
InChI:   InChI=1/C8H7BrN4/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,(H4,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.58756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.076 g/mol  logS: -3.57957  SlogP: 1.5567  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.42956e-07  Sterimol/B1: 2.16505  Sterimol/B2: 2.16695  Sterimol/B3: 3.02865
  Sterimol/B4: 6.01039  Sterimol/L: 12.1726 
 
 Surface and Volume Properties
  Accessible surface: 374.226  Positive charged surface: 186.425  Negative charged surface: 182.265  Volume: 176.5
  Hydrophobic surface: 193.495  Hydrophilic surface: 180.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.