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IBS-ZINC02325238

 MMsINC code: MMs01832760
Type: Neutral
Formula: C16H19N5O
SMILES:   o1c2c(ncnc2NN)c2c3c(CCCC3)c(nc12)CCC
InChI:   InChI=1/C16H19N5O/c1-2-5-11-9-6-3-4-7-10(9)12-13-14(22-16(12)20-11)15(21-17)19-8-18-13/h8H,2-7,17H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.362 g/mol  logS: -5.66015  SlogP: 2.88781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375484  Sterimol/B1: 2.36761  Sterimol/B2: 2.51656  Sterimol/B3: 3.47586
  Sterimol/B4: 8.47822  Sterimol/L: 15.353 
 
 Surface and Volume Properties
  Accessible surface: 528.456  Positive charged surface: 402.066  Negative charged surface: 121.493  Volume: 284
  Hydrophobic surface: 307.299  Hydrophilic surface: 221.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.