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PUBCHEM-ZINC02391785

 MMsINC code: MMs02887164
Type: Neutral
Formula: C15H14BrN5
SMILES:   Brc1cc(Nc2ncnc3c2cc(N)c(NC)c3)ccc1
InChI:   InChI=1/C15H14BrN5/c1-18-14-7-13-11(6-12(14)17)15(20-8-19-13)21-10-4-2-3-9(16)5-10/h2-8,18H,17H2,1H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.216 g/mol  logS: -4.67373  SlogP: 3.7598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180409  Sterimol/B1: 2.57539  Sterimol/B2: 3.61845  Sterimol/B3: 4.25947
  Sterimol/B4: 5.44042  Sterimol/L: 16.4815 
 
 Surface and Volume Properties
  Accessible surface: 533.94  Positive charged surface: 317.275  Negative charged surface: 211.258  Volume: 284.25
  Hydrophobic surface: 393.076  Hydrophilic surface: 140.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.