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


NCID-ZINC05849619

 MMsINC code: MMs02507527
Type: Neutral
Formula: C18H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1-c1nccnc1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H19N5O5/c1-27-11-4-2-10(3-5-11)16-21-17(12-8-19-6-7-20-12)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 
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)=160.753 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: 0.0641752  Sterimol/B1: 4.15369  Sterimol/B2: 4.23864  Sterimol/B3: 4.79542
  Sterimol/B4: 8.15229  Sterimol/L: 16.3899 
 
 Surface and Volume Properties
  Accessible surface: 650.943  Positive charged surface: 502.019  Negative charged surface: 148.924  Volume: 340.25
  Hydrophobic surface: 460.281  Hydrophilic surface: 190.662
 
 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: no related molecules available.