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


ASINEX-ZINC00298386

 MMsINC code: MMs00112795
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1c(cccc1\C=N\c1cc2c([nH]nc2)cc1)C
InChI:   InChI=1/C15H13N3O/c1-10-3-2-4-11(15(10)19)8-16-13-5-6-14-12(7-13)9-17-18-14/h2-9,19H,1H3,(H,17,18)/b16-8+

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)=71.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -3.39086  SlogP: 3.32752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333309  Sterimol/B1: 2.30658  Sterimol/B2: 2.55455  Sterimol/B3: 3.35617
  Sterimol/B4: 6.169  Sterimol/L: 15.2427 
 
 Surface and Volume Properties
  Accessible surface: 485.672  Positive charged surface: 308.567  Negative charged surface: 171.432  Volume: 244.75
  Hydrophobic surface: 381.777  Hydrophilic surface: 103.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.