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


CHEMDIV-ZINC03651781

 MMsINC code: MMs00914188
Type: Neutral
Formula: C20H20N6O3
SMILES:   o1c2c(nc1-c1ccc(Nc3nc(nc(OCC)n3)NCCO)cc1)cccc2
InChI:   InChI=1/C20H20N6O3/c1-2-28-20-25-18(21-11-12-27)24-19(26-20)22-14-9-7-13(8-10-14)17-23-15-5-3-4-6-16(15)29-17/h3-10,27H,2,11-12H2,1H3,(H2,21,22,24,25,26)

Download   format file 
Drug Similarity  |  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)=11.4894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.419 g/mol  logS: -7.16292  SlogP: 3.2263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168682  Sterimol/B1: 2.03518  Sterimol/B2: 2.39504  Sterimol/B3: 3.58983
  Sterimol/B4: 9.1684  Sterimol/L: 21.8034 
 
 Surface and Volume Properties
  Accessible surface: 689.761  Positive charged surface: 471.942  Negative charged surface: 217.819  Volume: 365.25
  Hydrophobic surface: 461.486  Hydrophilic surface: 228.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.