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


ASINEX-ZINC00305769

 MMsINC code: MMs00114955
Type: Tautomer
Formula: C13H13N3
SMILES:   n1c2n(cc1C)-c1c(N2CC=C)cccc1
InChI:   InChI=1/C13H13N3/c1-3-8-15-11-6-4-5-7-12(11)16-9-10(2)14-13(15)16/h3-7,9H,1,8H2,2H3

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)=72.2907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.268 g/mol  logS: -3.2241  SlogP: 2.81822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653739  Sterimol/B1: 2.84681  Sterimol/B2: 3.10291  Sterimol/B3: 4.03974
  Sterimol/B4: 7.02665  Sterimol/L: 12.3193 
 
 Surface and Volume Properties
  Accessible surface: 442.249  Positive charged surface: 263.33  Negative charged surface: 178.919  Volume: 219.625
  Hydrophobic surface: 345.123  Hydrophilic surface: 97.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00114954
ASINEX-ZINC00305769