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PUBCHEM-ZINC05763916

 MMsINC code: MMs03377293
Type: Neutral
Formula: C14H17BrN4
SMILES:   Brc1cc2c(ncnc2NCCN2CCCC2)cc1
InChI:   InChI=1/C14H17BrN4/c15-11-3-4-13-12(9-11)14(18-10-17-13)16-5-8-19-6-1-2-7-19/h3-4,9-10H,1-2,5-8H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.222 g/mol  logS: -3.7828  SlogP: 2.9  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301907  Sterimol/B1: 2.84867  Sterimol/B2: 3.527  Sterimol/B3: 4.87677
  Sterimol/B4: 6.23221  Sterimol/L: 15.7646 
 
 Surface and Volume Properties
  Accessible surface: 533.302  Positive charged surface: 343.346  Negative charged surface: 184.42  Volume: 276.375
  Hydrophobic surface: 448.797  Hydrophilic surface: 84.505
 
 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


MMs03377294
PUBCHEM-ZINC05763916