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


PUBCHEM-ZINC05853790

 MMsINC code: MMs03418414
Type: Neutral
Formula: C7H11ClN6O
SMILES:   Clc1nc(nc(n1)NCC)N(N=O)CC
InChI:   InChI=1/C7H11ClN6O/c1-3-9-6-10-5(8)11-7(12-6)14(4-2)13-15/h3-4H2,1-2H3,(H,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)=-43.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.659 g/mol  logS: -3.6704  SlogP: 1.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412619  Sterimol/B1: 2.7181  Sterimol/B2: 2.7593  Sterimol/B3: 3.85952
  Sterimol/B4: 6.4306  Sterimol/L: 13.832 
 
 Surface and Volume Properties
  Accessible surface: 441.089  Positive charged surface: 247.333  Negative charged surface: 193.756  Volume: 196.125
  Hydrophobic surface: 310.254  Hydrophilic surface: 130.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.