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


PUBCHEM-ZINC05888734

 MMsINC code: MMs03430539
Type: Neutral
Formula: C19H22N6O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CN1Cc2c3c(nc(nc3N)N)ncc2C1
InChI:   InChI=1/C19H22N6O3/c1-26-13-4-10(5-14(27-2)16(13)28-3)7-25-8-11-6-22-18-15(12(11)9-25)17(20)23-19(21)24-18/h4-6H,7-9H2,1-3H3,(H4,20,21,22,23,24)

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)=91.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.424 g/mol  logS: -4.38099  SlogP: 2.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423463  Sterimol/B1: 2.50219  Sterimol/B2: 2.89085  Sterimol/B3: 4.24212
  Sterimol/B4: 8.99954  Sterimol/L: 18.6273 
 
 Surface and Volume Properties
  Accessible surface: 626.497  Positive charged surface: 518.108  Negative charged surface: 103.484  Volume: 351
  Hydrophobic surface: 389.48  Hydrophilic surface: 237.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03430540
PUBCHEM-ZINC05888734