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


IFLAB-ZINC04375029

 MMsINC code: MMs02049779
Type: Neutral
Formula: C13H20N6O2
SMILES:   O1CCN(CC1)c1nc(nc2n(ncc12)C)NCCOC
InChI:   InChI=1/C13H20N6O2/c1-18-11-10(9-15-18)12(19-4-7-21-8-5-19)17-13(16-11)14-3-6-20-2/h9H,3-8H2,1-2H3,(H,14,16,17)

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)=96.5059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.343 g/mol  logS: -2.29996  SlogP: 0.6174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483279  Sterimol/B1: 2.35741  Sterimol/B2: 3.08931  Sterimol/B3: 3.11644
  Sterimol/B4: 10.2157  Sterimol/L: 14.9121 
 
 Surface and Volume Properties
  Accessible surface: 551.739  Positive charged surface: 498.296  Negative charged surface: 48.984  Volume: 277
  Hydrophobic surface: 452.241  Hydrophilic surface: 99.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.