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


AURORAFEINCHEMIE-ZINC04046151

 MMsINC code: MMs00464567
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)=101.54 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: 0.0479195  Sterimol/B1: 2.68083  Sterimol/B2: 3.86538  Sterimol/B3: 5.56756
  Sterimol/B4: 6.65102  Sterimol/L: 18.0995 
 
 Surface and Volume Properties
  Accessible surface: 635.09  Positive charged surface: 426.313  Negative charged surface: 208.777  Volume: 336.5
  Hydrophobic surface: 398.195  Hydrophilic surface: 236.895
 
 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


MMs00464568
AURORAFEINCHEMIE-ZINC04046151