logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC04771643

 MMsINC code: MMs03168555
Type: Neutral
Formula: C13H17N5O
SMILES:   O(CCCc1c(nc(nc1N)N)N)c1ccccc1
InChI:   InChI=1/C13H17N5O/c14-11-10(12(15)18-13(16)17-11)7-4-8-19-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H6,14,15,16,17,18)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=1.20212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.313 g/mol  logS: -2.75616  SlogP: 1.23477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675149  Sterimol/B1: 3.54016  Sterimol/B2: 4.11807  Sterimol/B3: 4.5468
  Sterimol/B4: 4.54755  Sterimol/L: 17.0838 
 
 Surface and Volume Properties
  Accessible surface: 517.488  Positive charged surface: 350.989  Negative charged surface: 166.498  Volume: 252.75
  Hydrophobic surface: 276.662  Hydrophilic surface: 240.826
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.