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


IFLAB-ZINC04243305

 MMsINC code: MMs02028422
Type: Neutral
Formula: C8H11ClN4
SMILES:   Clc1nc(C)c(N)c(n1)NCC=C
InChI:   InChI=1/C8H11ClN4/c1-3-4-11-7-6(10)5(2)12-8(9)13-7/h3H,1,4,10H2,2H3,(H,11,12,13)

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)=40.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.657 g/mol  logS: -2.26199  SlogP: 1.61852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348137  Sterimol/B1: 2.59885  Sterimol/B2: 2.82198  Sterimol/B3: 3.25197
  Sterimol/B4: 6.55132  Sterimol/L: 12.8699 
 
 Surface and Volume Properties
  Accessible surface: 411.973  Positive charged surface: 230.898  Negative charged surface: 181.075  Volume: 184.125
  Hydrophobic surface: 258.949  Hydrophilic surface: 153.024
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.