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PUBCHEM-ZINC00002754

 MMsINC code: MMs02625633
Type: Neutral
Formula: C6H5BrN4
SMILES:   BrC=1N=C(N)c2n(C=1)ccn2
InChI:   InChI=1/C6H5BrN4/c7-4-3-11-2-1-9-6(11)5(8)10-4/h1-3H,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.038 g/mol  logS: -1.69827  SlogP: 0.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.98641e-07  Sterimol/B1: 2.16391  Sterimol/B2: 2.16809  Sterimol/B3: 3.02334
  Sterimol/B4: 6.39364  Sterimol/L: 9.23471 
 
 Surface and Volume Properties
  Accessible surface: 343.009  Positive charged surface: 170.639  Negative charged surface: 172.37  Volume: 151.375
  Hydrophobic surface: 212.496  Hydrophilic surface: 130.513
 
 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.