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


CHEMBRIDGE-ZINC00617853

 MMsINC code: MMs00635043
Type: Neutral
Formula: C19H16N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C\C=C\c1ccccc1)/C#N)cc(cc2)C
InChI:   InChI=1/C19H15N3/c1-14-10-11-17-18(12-14)22-19(21-17)16(13-20)9-5-8-15-6-3-2-4-7-15/h2-12H,1H3,(H,21,22)/p+1/b8-5+,16-9+

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)=47.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.358 g/mol  logS: -5.85289  SlogP: 3.9108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00919687  Sterimol/B1: 2.71244  Sterimol/B2: 2.76475  Sterimol/B3: 4.64451
  Sterimol/B4: 4.91441  Sterimol/L: 19.584 
 
 Surface and Volume Properties
  Accessible surface: 580.895  Positive charged surface: 326.652  Negative charged surface: 254.244  Volume: 299.5
  Hydrophobic surface: 452.605  Hydrophilic surface: 128.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00635044
CHEMBRIDGE-ZINC00617853