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


PUBCHEM-ZINC05853844

 MMsINC code: MMs03418455
Type: Ionized
Formula: C10H15ClN5O2-
SMILES:   Clc1nc(nc(n1)NCC)NCCCCC(=O)[O-]
InChI:   InChI=1/C10H16ClN5O2/c1-2-12-9-14-8(11)15-10(16-9)13-6-4-3-5-7(17)18/h2-6H2,1H3,(H,17,18)(H2,12,13,14,15,16)/p-1

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)=-71.4007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.716 g/mol  logS: -3.45159  SlogP: 0.2889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141713  Sterimol/B1: 2.1178  Sterimol/B2: 2.37392  Sterimol/B3: 2.37524
  Sterimol/B4: 7.20926  Sterimol/L: 18.4918 
 
 Surface and Volume Properties
  Accessible surface: 528.38  Positive charged surface: 327.223  Negative charged surface: 201.157  Volume: 245.125
  Hydrophobic surface: 299.499  Hydrophilic surface: 228.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03418454
PUBCHEM-ZINC05853844