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


ASINEX-ZINC02601151

 MMsINC code: MMs00275697
Type: Neutral
Formula: C11H13N3O3
SMILES:   O1CCN(CC1)C(=O)C(=O)Nc1ncccc1
InChI:   InChI=1/C11H13N3O3/c15-10(13-9-3-1-2-4-12-9)11(16)14-5-7-17-8-6-14/h1-4H,5-8H2,(H,12,13,15)

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)=81.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -0.99815  SlogP: -0.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356739  Sterimol/B1: 2.74775  Sterimol/B2: 3.4007  Sterimol/B3: 3.50317
  Sterimol/B4: 4.72344  Sterimol/L: 14.3849 
 
 Surface and Volume Properties
  Accessible surface: 443.336  Positive charged surface: 334.713  Negative charged surface: 108.623  Volume: 214.375
  Hydrophobic surface: 341.903  Hydrophilic surface: 101.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.