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


ENAMINE-ZINC01447049

MMsINC code: MMs01240048

Type: Tautomer
Formula: C8H10N4
SMILES:   n1c2c(n(C)c1NN)cccc2
InChI:   InChI=1/C8H10N4/c1-12-7-5-3-2-4-6(7)10-8(12)11-9/h2-5H,9H2,1H3,(H,10,11)

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)=42.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.196 g/mol  logS: -2.00114  SlogP: 1.2181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151538  Sterimol/B1: 2.13942  Sterimol/B2: 2.1773  Sterimol/B3: 2.52023
  Sterimol/B4: 6.44897  Sterimol/L: 11.2547 
 
 Surface and Volume Properties
  Accessible surface: 354.446  Positive charged surface: 243.075  Negative charged surface: 111.371  Volume: 158.375
  Hydrophobic surface: 231.606  Hydrophilic surface: 122.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01240047
ENAMINE-ZINC01447049