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


ASINEX-ZINC00177177

 MMsINC code: MMs00085276
Type: Ionized
Formula: C13H21ClN5O+
SMILES:   Clc1cc(ccc1OC(C)C)CCNC(NC(=[NH2+])N)=N
InChI:   InChI=1/C13H20ClN5O/c1-8(2)20-11-4-3-9(7-10(11)14)5-6-18-13(17)19-12(15)16/h3-4,7-8H,5-6H2,1-2H3,(H6,15,16,17,18,19)/p+1

Download   format file 
Drug Similarity  |  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)=-88.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.798 g/mol  logS: -3.58444  SlogP: -0.14256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344282  Sterimol/B1: 3.17255  Sterimol/B2: 3.92016  Sterimol/B3: 4.18381
  Sterimol/B4: 4.54591  Sterimol/L: 19.1368 
 
 Surface and Volume Properties
  Accessible surface: 578.795  Positive charged surface: 393.645  Negative charged surface: 185.15  Volume: 286.625
  Hydrophobic surface: 328.847  Hydrophilic surface: 249.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs00085275
ASINEX-ZINC00177177