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


PUBCHEM-ZINC05853795

 MMsINC code: MMs03418417
Type: Neutral
Formula: C11H16ClN5
SMILES:   Clc1nc(nc(n1)NCC)N(CC=C)CC=C
InChI:   InChI=1/C11H16ClN5/c1-4-7-17(8-5-2)11-15-9(12)14-10(16-11)13-6-3/h4-5H,1-2,6-8H2,3H3,(H,13,14,15,16)

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)=-52.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.737 g/mol  logS: -4.03325  SlogP: 2.1352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719065  Sterimol/B1: 2.77233  Sterimol/B2: 4.43255  Sterimol/B3: 4.76107
  Sterimol/B4: 6.57137  Sterimol/L: 14.5913 
 
 Surface and Volume Properties
  Accessible surface: 515.85  Positive charged surface: 316.238  Negative charged surface: 199.612  Volume: 247.625
  Hydrophobic surface: 322.282  Hydrophilic surface: 193.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.