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PUBCHEM-ZINC05891488

 MMsINC code: MMs03431884
Type: Neutral
Formula: C15H15BrN6
SMILES:   Brc1ccc(NCc2cnc3nc(nc(N)c3c2C)N)cc1
InChI:   InChI=1/C15H15BrN6/c1-8-9(6-19-11-4-2-10(16)3-5-11)7-20-14-12(8)13(17)21-15(18)22-14/h2-5,7,19H,6H2,1H3,(H4,17,18,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.231 g/mol  logS: -5.59677  SlogP: 3.13862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672338  Sterimol/B1: 2.54102  Sterimol/B2: 2.8565  Sterimol/B3: 4.62869
  Sterimol/B4: 6.09246  Sterimol/L: 18.3758 
 
 Surface and Volume Properties
  Accessible surface: 550.113  Positive charged surface: 310.863  Negative charged surface: 232.998  Volume: 293.625
  Hydrophobic surface: 339.113  Hydrophilic surface: 211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.