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


MDPI-ZINC03845579

 MMsINC code: MMs02178920
Type: Tautomer
Formula: C10H20N4+2
SMILES:   [NH3+]CCc1c(N)cc(cc1N)CC[NH3+]
InChI:   InChI=1/C10H18N4/c11-3-1-7-5-9(13)8(2-4-12)10(14)6-7/h5-6H,1-4,11-14H2/p+2

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)=48.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.298 g/mol  logS: -0.23064  SlogP: -1.58026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476541  Sterimol/B1: 2.66311  Sterimol/B2: 2.97685  Sterimol/B3: 3.41201
  Sterimol/B4: 5.81178  Sterimol/L: 14.1788 
 
 Surface and Volume Properties
  Accessible surface: 440.141  Positive charged surface: 382.832  Negative charged surface: 57.3085  Volume: 211.125
  Hydrophobic surface: 183.72  Hydrophilic surface: 256.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02178919
MDPI-ZINC03845579