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


ASINEX-ZINC04216363

 MMsINC code: MMs00318358
Type: Neutral
Formula: C11H14N2O2
SMILES:   OC(=O)c1cccnc1NC1CCCC1
InChI:   InChI=1/C11H14N2O2/c14-11(15)9-6-3-7-12-10(9)13-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,12,13)(H,14,15)

Download   format file 
Drug Similarity  |  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)=32.3058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -1.15978  SlogP: 2.1343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102926  Sterimol/B1: 3.30117  Sterimol/B2: 3.35301  Sterimol/B3: 3.61888
  Sterimol/B4: 6.48062  Sterimol/L: 11.8286 
 
 Surface and Volume Properties
  Accessible surface: 419.549  Positive charged surface: 303.232  Negative charged surface: 116.317  Volume: 201
  Hydrophobic surface: 320.543  Hydrophilic surface: 99.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00318359
ASINEX-ZINC04216363