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


ASINEX-ZINC04502247

 MMsINC code: MMs00344043
Type: Neutral
Formula: C17H18N4O3
SMILES:   OC(=O)CCC(=O)Nc1nn(c2nc3c(cc12)cccc3C)CC
InChI:   InChI=1/C17H18N4O3/c1-3-21-17-12(9-11-6-4-5-10(2)15(11)19-17)16(20-21)18-13(22)7-8-14(23)24/h4-6,9H,3,7-8H2,1-2H3,(H,23,24)(H,18,20,22)

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)=51.6797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.356 g/mol  logS: -4.14792  SlogP: 2.98252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01813  Sterimol/B1: 2.06178  Sterimol/B2: 2.51687  Sterimol/B3: 3.43383
  Sterimol/B4: 9.37113  Sterimol/L: 18.1841 
 
 Surface and Volume Properties
  Accessible surface: 582.051  Positive charged surface: 375.673  Negative charged surface: 196.541  Volume: 306
  Hydrophobic surface: 391.419  Hydrophilic surface: 190.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00344044
ASINEX-ZINC04502247