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PUBCHEM-ZINC03164471

 MMsINC code: MMs03003976
Type: Neutral
Formula: C7H3BrN4
SMILES:   BrC=1C=Nc2n(ncc2C#N)C=1
InChI:   InChI=1/C7H3BrN4/c8-6-3-10-7-5(1-9)2-11-12(7)4-6/h2-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.033 g/mol  logS: -2.11445  SlogP: 1.77288  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.49942e-07  Sterimol/B1: 2.16565  Sterimol/B2: 2.16635  Sterimol/B3: 2.65393
  Sterimol/B4: 5.1103  Sterimol/L: 11.8489 
 
 Surface and Volume Properties
  Accessible surface: 355.455  Positive charged surface: 149.359  Negative charged surface: 206.096  Volume: 159.25
  Hydrophobic surface: 217.108  Hydrophilic surface: 138.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.