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


IBS-ZINC05457396

 MMsINC code: MMs01950089
Type: Neutral
Formula: C16H14N5+
SMILES:   [nH+]1ccn(c1)C=1n2ncc(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C16H13N5/c1-12-9-15(20-8-7-17-11-20)21-16(19-12)14(10-18-21)13-5-3-2-4-6-13/h2-11H,1H3/p+1

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)=77.7955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.323 g/mol  logS: -3.95992  SlogP: 2.43569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224386  Sterimol/B1: 1.969  Sterimol/B2: 2.4462  Sterimol/B3: 3.06453
  Sterimol/B4: 8.21615  Sterimol/L: 16.2299 
 
 Surface and Volume Properties
  Accessible surface: 511.421  Positive charged surface: 364.334  Negative charged surface: 147.088  Volume: 271.875
  Hydrophobic surface: 378.587  Hydrophilic surface: 132.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01950090
IBS-ZINC05457396