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


ASINEX-ZINC00075774

 MMsINC code: MMs00070065
Type: Neutral
Formula: C15H20N5+
SMILES:   [NH2+]=C(Nc1ccc(cc1C)C)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C15H19N5/c1-9-5-6-13(10(2)7-9)19-14(16)20-15-17-11(3)8-12(4)18-15/h5-8H,1-4H3,(H3,16,17,18,19,20)/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)=-58.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -4.19419  SlogP: 1.34938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422154  Sterimol/B1: 2.4389  Sterimol/B2: 3.96418  Sterimol/B3: 4.34032
  Sterimol/B4: 5.60942  Sterimol/L: 16.1504 
 
 Surface and Volume Properties
  Accessible surface: 532.194  Positive charged surface: 367.983  Negative charged surface: 164.211  Volume: 280.25
  Hydrophobic surface: 418.737  Hydrophilic surface: 113.457
 
 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


MMs00070066
ASINEX-ZINC00075774