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


ENAMINE-ZINC05696235

 MMsINC code: MMs01635011
Type: Tautomer
Formula: C19H15N5
SMILES:   [nH]1c2c(nc1N\N=C(\c1ccccc1)/c1ccncc1)cccc2
InChI:   InChI=1/C19H15N5/c1-2-6-14(7-3-1)18(15-10-12-20-13-11-15)23-24-19-21-16-8-4-5-9-17(16)22-19/h1-13H,(H2,21,22,24)/b23-18+

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)=100.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.364 g/mol  logS: -4.83691  SlogP: 3.8224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192234  Sterimol/B1: 2.49803  Sterimol/B2: 2.80376  Sterimol/B3: 2.84933
  Sterimol/B4: 9.95851  Sterimol/L: 16.2505 
 
 Surface and Volume Properties
  Accessible surface: 568.299  Positive charged surface: 355.768  Negative charged surface: 212.531  Volume: 303.375
  Hydrophobic surface: 476.939  Hydrophilic surface: 91.36
 
 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:


MMs01635010
ENAMINE-ZINC05696235