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PUBCHEM-ZINC01020105

 MMsINC code: MMs02758769
Type: Neutral
Formula: C4H5BrN4
SMILES:   Brc1c(ncnc1N)N
InChI:   InChI=1/C4H5BrN4/c5-2-3(6)8-1-9-4(2)7/h1H,(H4,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.02334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.016 g/mol  logS: -1.44241  SlogP: 0.4035  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.85775e-07  Sterimol/B1: 2.16407  Sterimol/B2: 2.16793  Sterimol/B3: 2.56461
  Sterimol/B4: 6.74146  Sterimol/L: 9.09474 
 
 Surface and Volume Properties
  Accessible surface: 295.679  Positive charged surface: 169.415  Negative charged surface: 126.264  Volume: 126.75
  Hydrophobic surface: 104.141  Hydrophilic surface: 191.538
 
 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.