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


IBS-ZINC00161598

 MMsINC code: MMs01731001
Type: Neutral
Formula: C13H17N5O5
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)OCC)CO
InChI:   InChI=1/C13H17N5O5/c1-2-20-13-22-8-6(3-19)21-12(9(8)23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12-13,19H,2-3H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-,13+/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)=66.5106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.309 g/mol  logS: -1.70822  SlogP: -0.5022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653637  Sterimol/B1: 2.3705  Sterimol/B2: 2.79995  Sterimol/B3: 3.44989
  Sterimol/B4: 10.332  Sterimol/L: 14.6914 
 
 Surface and Volume Properties
  Accessible surface: 546.695  Positive charged surface: 430  Negative charged surface: 116.695  Volume: 276.25
  Hydrophobic surface: 268.938  Hydrophilic surface: 277.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.