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


ASINEX-ZINC00416932

 MMsINC code: MMs00131780
Type: Neutral
Formula: C14H18N4O4
SMILES:   O(CC)c1ccc(cc1OC)-c1nn(nn1)CCC(OC)=O
InChI:   InChI=1/C14H18N4O4/c1-4-22-11-6-5-10(9-12(11)20-2)14-15-17-18(16-14)8-7-13(19)21-3/h5-6,9H,4,7-8H2,1-3H3

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)=65.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.322 g/mol  logS: -2.63319  SlogP: 1.5769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0232941  Sterimol/B1: 2.54845  Sterimol/B2: 2.96295  Sterimol/B3: 3.30762
  Sterimol/B4: 7.76964  Sterimol/L: 18.8478 
 
 Surface and Volume Properties
  Accessible surface: 591.423  Positive charged surface: 425.565  Negative charged surface: 165.858  Volume: 287
  Hydrophobic surface: 445.419  Hydrophilic surface: 146.004
 
 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.