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AURORAFEINCHEMIE-ZINC06737391

 MMsINC code: MMs00480581
Type: Neutral
Formula: C4H5BrN4
SMILES:   Brc1nc(N)c(nc1)N
InChI:   InChI=1/C4H5BrN4/c5-2-1-8-3(6)4(7)9-2/h1H,(H2,6,8)(H2,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.016 g/mol  logS: -0.33453  SlogP: 0.4035  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.04286e-07  Sterimol/B1: 2.16498  Sterimol/B2: 2.16702  Sterimol/B3: 2.65816
  Sterimol/B4: 4.67524  Sterimol/L: 9.66187 
 
 Surface and Volume Properties
  Accessible surface: 305.394  Positive charged surface: 162.279  Negative charged surface: 143.115  Volume: 129.625
  Hydrophobic surface: 136.774  Hydrophilic surface: 168.62
 
 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.