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


NCID-ZINC05849662

 MMsINC code: MMs02507544
Type: Neutral
Formula: C18H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1-c1nccnc1)-c1cc(OC)ccc1
InChI:   InChI=1/C18H19N5O5/c1-27-11-4-2-3-10(7-11)16-21-17(12-8-19-5-6-20-12)23(22-16)18-15(26)14(25)13(9-24)28-18/h2-8,13-15,18,24-26H,9H2,1H3/t13-,14+,15-,18+/m0/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)=152.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.38 g/mol  logS: -2.3162  SlogP: 0.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680731  Sterimol/B1: 4.06133  Sterimol/B2: 4.29917  Sterimol/B3: 6.45855
  Sterimol/B4: 7.0629  Sterimol/L: 15.3881 
 
 Surface and Volume Properties
  Accessible surface: 630.94  Positive charged surface: 477.379  Negative charged surface: 153.561  Volume: 340.875
  Hydrophobic surface: 431.359  Hydrophilic surface: 199.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02507545
NCID-ZINC05849662