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


PUBCHEM-ZINC05838023

 MMsINC code: MMs03409118
Type: Neutral
Formula: C11H17N5O
SMILES:   OCCCCCCNC1=NC=NC2=NC=NC12
InChI:   InChI=1/C11H17N5O/c17-6-4-2-1-3-5-12-10-9-11(14-7-13-9)16-8-15-10/h7-9,17H,1-6H2,(H,12,13,14,15,16)/t9-/m1/s1

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)=28.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.291 g/mol  logS: -1.9989  SlogP: 0.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289471  Sterimol/B1: 2.1264  Sterimol/B2: 2.42178  Sterimol/B3: 3.80264
  Sterimol/B4: 6.71168  Sterimol/L: 16.784 
 
 Surface and Volume Properties
  Accessible surface: 490.639  Positive charged surface: 397.333  Negative charged surface: 93.3063  Volume: 229.875
  Hydrophobic surface: 273.772  Hydrophilic surface: 216.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.