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


ENAMINE-ZINC05071913

 MMsINC code: MMs01583132
Type: Tautomer
Formula: C13H13N5
SMILES:   [nH]1c2c(nc1N\N=C\c1n(ccc1)C)cccc2
InChI:   InChI=1/C13H13N5/c1-18-8-4-5-10(18)9-14-17-13-15-11-6-2-3-7-12(11)16-13/h2-9H,1H3,(H2,15,16,17)/b14-9+

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)=44.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.282 g/mol  logS: -2.5185  SlogP: 2.7066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00284813  Sterimol/B1: 2.10173  Sterimol/B2: 2.48365  Sterimol/B3: 2.51299
  Sterimol/B4: 6.0793  Sterimol/L: 16.3068 
 
 Surface and Volume Properties
  Accessible surface: 492.373  Positive charged surface: 315.649  Negative charged surface: 176.724  Volume: 233.375
  Hydrophobic surface: 360.683  Hydrophilic surface: 131.69
 
 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:  
   
Parent related molecule:


MMs01583131
ENAMINE-ZINC05071913