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


ENAMINE-ZINC03097100

 MMsINC code: MMs01290149
Type: Tautomer
Formula: C16H18N4
SMILES:   [nH]1c2c(nc1C(Nc1ccccc1N)(C)C)cccc2
InChI:   InChI=1/C16H18N4/c1-16(2,20-12-8-4-3-7-11(12)17)15-18-13-9-5-6-10-14(13)19-15/h3-10,20H,17H2,1-2H3,(H,18,19)

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)=107.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -3.57606  SlogP: 3.8038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161411  Sterimol/B1: 2.07253  Sterimol/B2: 2.73902  Sterimol/B3: 4.46264
  Sterimol/B4: 8.20043  Sterimol/L: 13.371 
 
 Surface and Volume Properties
  Accessible surface: 493.479  Positive charged surface: 310.888  Negative charged surface: 182.591  Volume: 270
  Hydrophobic surface: 372.975  Hydrophilic surface: 120.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs01290148
ENAMINE-ZINC03097100