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


ENAMINE-ZINC03177249

 MMsINC code: MMs01296248
Type: Neutral
Formula: C18H17N6+
SMILES:   [nH+]1c2c(n3c1N=C(NC3c1c3c([nH]c1C)cccc3)N)cccc2
InChI:   InChI=1/C18H16N6/c1-10-15(11-6-2-3-7-12(11)20-10)16-22-17(19)23-18-21-13-8-4-5-9-14(13)24(16)18/h2-9,16,20H,1H3,(H3,19,21,22,23)/p+1/t16-/m0/s1

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)=-63.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.376 g/mol  logS: -4.92077  SlogP: 2.43692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.528381  Sterimol/B1: 1.98106  Sterimol/B2: 4.50281  Sterimol/B3: 7.34386
  Sterimol/B4: 8.52365  Sterimol/L: 12.0613 
 
 Surface and Volume Properties
  Accessible surface: 536.397  Positive charged surface: 341.657  Negative charged surface: 192.52  Volume: 305.25
  Hydrophobic surface: 365.007  Hydrophilic surface: 171.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01296249
ENAMINE-ZINC03177249