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PUBCHEM-ZINC02548096

 MMsINC code: MMs02899033
Type: Neutral
Formula: C16H23BrN4
SMILES:   Brc1cc2c(ncnc2NCCCCN(CC)CC)cc1
InChI:   InChI=1/C16H23BrN4/c1-3-21(4-2)10-6-5-9-18-16-14-11-13(17)7-8-15(14)19-12-20-16/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.292 g/mol  logS: -4.28838  SlogP: 3.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340648  Sterimol/B1: 2.3499  Sterimol/B2: 3.93334  Sterimol/B3: 4.7853
  Sterimol/B4: 7.00884  Sterimol/L: 17.4755 
 
 Surface and Volume Properties
  Accessible surface: 613.831  Positive charged surface: 395.007  Negative charged surface: 213.151  Volume: 319.75
  Hydrophobic surface: 485.898  Hydrophilic surface: 127.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02899034
PUBCHEM-ZINC02548096