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


ASINEX-ZINC04772892

 MMsINC code: MMs00370288
Type: Neutral
Formula: C17H17ClN4O5
SMILES:   ClC=1N=C2N(C=CC=C2)C(=O)C=1C1NC(=O)NC(C)=C1C(OCCOC)=O
InChI:   InChI=1/C17H17ClN4O5/c1-9-11(16(24)27-8-7-26-2)13(21-17(25)19-9)12-14(18)20-10-5-3-4-6-22(10)15(12)23/h3-6,13H,7-8H2,1-2H3,(H2,19,21,25)/t13-/m1/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)=38.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.799 g/mol  logS: -3.91923  SlogP: 1.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216301  Sterimol/B1: 2.35452  Sterimol/B2: 4.66065  Sterimol/B3: 6.17884
  Sterimol/B4: 7.39319  Sterimol/L: 12.5436 
 
 Surface and Volume Properties
  Accessible surface: 560.987  Positive charged surface: 355.082  Negative charged surface: 205.905  Volume: 332.25
  Hydrophobic surface: 411.861  Hydrophilic surface: 149.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.