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PUBCHEM-ZINC06524479

 MMsINC code: MMs03782548
Type: Neutral
Formula: C5H5BrN4O
SMILES:   Brc1nc(C(=O)N)c(nc1)N
InChI:   InChI=1/C5H5BrN4O/c6-2-1-9-4(7)3(10-2)5(8)11/h1H,(H2,7,9)(H2,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.026 g/mol  logS: -0.70743  SlogP: -0.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000950725  Sterimol/B1: 2.11924  Sterimol/B2: 2.21276  Sterimol/B3: 4.336
  Sterimol/B4: 4.97943  Sterimol/L: 9.62837 
 
 Surface and Volume Properties
  Accessible surface: 335.441  Positive charged surface: 177.719  Negative charged surface: 157.722  Volume: 146.25
  Hydrophobic surface: 135.806  Hydrophilic surface: 199.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.