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


IBS-ZINC01838980

 MMsINC code: MMs01778661
Type: Neutral
Formula: C17H18ClN5O4
SMILES:   Clc1ccccc1CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C17H18ClN5O4/c18-10-4-2-1-3-9(10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14+,17+/m1/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)=99.7088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.815 g/mol  logS: -3.54045  SlogP: 1.0652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594858  Sterimol/B1: 2.49243  Sterimol/B2: 4.04551  Sterimol/B3: 6.15821
  Sterimol/B4: 6.63698  Sterimol/L: 17.3684 
 
 Surface and Volume Properties
  Accessible surface: 635.192  Positive charged surface: 410.33  Negative charged surface: 224.862  Volume: 337.125
  Hydrophobic surface: 382.429  Hydrophilic surface: 252.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01778662
IBS-ZINC01838980