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


CHEMSTAR-ZINC04062441

 MMsINC code: MMs01092042
Type: Neutral
Formula: C17H15N3
SMILES:   n1c2c(ccc1N\N=C(\C)/c1ccccc1)cccc2
InChI:   InChI=1/C17H15N3/c1-13(14-7-3-2-4-8-14)19-20-17-12-11-15-9-5-6-10-16(15)18-17/h2-12H,1H3,(H,18,20)/b19-13+

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)=90.6378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.328 g/mol  logS: -4.21287  SlogP: 4.0709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00289529  Sterimol/B1: 2.10343  Sterimol/B2: 2.26191  Sterimol/B3: 2.51211
  Sterimol/B4: 7.32388  Sterimol/L: 16.2321 
 
 Surface and Volume Properties
  Accessible surface: 517.773  Positive charged surface: 283.369  Negative charged surface: 229.093  Volume: 268.25
  Hydrophobic surface: 470.659  Hydrophilic surface: 47.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules


MMs01092043
CHEMSTAR-ZINC04062441