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


ASINEX-ZINC00203825

 MMsINC code: MMs00091756
Type: Neutral
Formula: C16H13N3O
SMILES:   [O-]c1[nH+]c2n(c1)-c1c(N2Cc2ccccc2)cccc1
InChI:   InChI=1/C16H13N3O/c20-15-11-19-14-9-5-4-8-13(14)18(16(19)17-15)10-12-6-2-1-3-7-12/h1-9,11,20H,10H2

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)=58.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -4.36775  SlogP: 3.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132008  Sterimol/B1: 2.18563  Sterimol/B2: 4.88132  Sterimol/B3: 4.93465
  Sterimol/B4: 7.39781  Sterimol/L: 12.0327 
 
 Surface and Volume Properties
  Accessible surface: 474.247  Positive charged surface: 279.954  Negative charged surface: 194.293  Volume: 255.75
  Hydrophobic surface: 364.444  Hydrophilic surface: 109.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 3
  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


MMs00091757
ASINEX-ZINC00203825