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


ASINEX-ZINC04575121

 MMsINC code: MMs00353130
Type: Neutral
Formula: C11H14N5+
SMILES:   [NH2+]=C(Nc1nc(c2c(n1)cccc2)CC)N
InChI:   InChI=1/C11H13N5/c1-2-8-7-5-3-4-6-9(7)15-11(14-8)16-10(12)13/h3-6H,2H2,1H3,(H4,12,13,14,15,16)/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)=-79.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.268 g/mol  logS: -3.57699  SlogP: -0.32213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348743  Sterimol/B1: 2.13575  Sterimol/B2: 2.28377  Sterimol/B3: 3.4798
  Sterimol/B4: 8.21344  Sterimol/L: 12.3419 
 
 Surface and Volume Properties
  Accessible surface: 433.649  Positive charged surface: 305.274  Negative charged surface: 124.314  Volume: 210.75
  Hydrophobic surface: 238.087  Hydrophilic surface: 195.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules


MMs00353131
ASINEX-ZINC04575121