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


PUBCHEM-ZINC06189783

 MMsINC code: MMs03590305
Type: Neutral
Formula: C16H13N4O+
SMILES:   O=C(\[N+](=C/1\NC=CC=C\1)\c1ncccc1)c1cccnc1
InChI:   InChI=1/C16H12N4O/c21-16(13-6-5-9-17-12-13)20(14-7-1-3-10-18-14)15-8-2-4-11-19-15/h1-12H/p+1

Download   format file 
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)=82.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.307 g/mol  logS: -2.42878  SlogP: 2.0326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869848  Sterimol/B1: 3.11309  Sterimol/B2: 3.77179  Sterimol/B3: 5.11743
  Sterimol/B4: 5.28821  Sterimol/L: 14.0927 
 
 Surface and Volume Properties
  Accessible surface: 478.843  Positive charged surface: 324.847  Negative charged surface: 153.996  Volume: 264.125
  Hydrophobic surface: 415.702  Hydrophilic surface: 63.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.