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


ENAMINE-ZINC05297766

 MMsINC code: MMs01607357
Type: Tautomer
Formula: C17H15N5
SMILES:   [nH]1c2c(nc1/C(=N/Nc1ccc(cc1)CC)/C#N)cccc2
InChI:   InChI=1/C17H15N5/c1-2-12-7-9-13(10-8-12)21-22-16(11-18)17-19-14-5-3-4-6-15(14)20-17/h3-10,21H,2H2,1H3,(H,19,20)/b22-16+

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)=81.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.342 g/mol  logS: -4.92374  SlogP: 3.46505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115982  Sterimol/B1: 2.06339  Sterimol/B2: 3.00757  Sterimol/B3: 3.46244
  Sterimol/B4: 7.55167  Sterimol/L: 18.1923 
 
 Surface and Volume Properties
  Accessible surface: 558.35  Positive charged surface: 312.765  Negative charged surface: 245.585  Volume: 285.875
  Hydrophobic surface: 408.252  Hydrophilic surface: 150.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01607356
ENAMINE-ZINC05297766