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


NCID-ZINC01608685

 MMsINC code: MMs02260110
Type: Neutral
Formula: C6H10ClN5
SMILES:   Clc1nc(nc(NCC)c1N)N
InChI:   InChI=1/C6H10ClN5/c1-2-10-5-3(8)4(7)11-6(9)12-5/h2,8H2,1H3,(H3,9,10,11,12)

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)=11.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.634 g/mol  logS: -1.81172  SlogP: 0.7262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245128  Sterimol/B1: 2.3752  Sterimol/B2: 2.37603  Sterimol/B3: 4.20373
  Sterimol/B4: 5.02302  Sterimol/L: 11.232 
 
 Surface and Volume Properties
  Accessible surface: 378.358  Positive charged surface: 247.623  Negative charged surface: 130.735  Volume: 163
  Hydrophobic surface: 172.649  Hydrophilic surface: 205.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.