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


ASINEX-ZINC00415142

 MMsINC code: MMs00130858
Type: Neutral
Formula: C14H18N4O3
SMILES:   O(CC)c1cc(ccc1OCC)-c1nn(nn1)CC(=O)C
InChI:   InChI=1/C14H18N4O3/c1-4-20-12-7-6-11(8-13(12)21-5-2)14-15-17-18(16-14)9-10(3)19/h6-8H,4-5,9H2,1-3H3

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)=66.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.323 g/mol  logS: -3.00902  SlogP: 1.9929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0272953  Sterimol/B1: 2.55784  Sterimol/B2: 2.96394  Sterimol/B3: 3.17372
  Sterimol/B4: 9.13137  Sterimol/L: 16.7843 
 
 Surface and Volume Properties
  Accessible surface: 575.265  Positive charged surface: 375.351  Negative charged surface: 199.914  Volume: 277.125
  Hydrophobic surface: 418.804  Hydrophilic surface: 156.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: no related molecules available.