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


IBS-ZINC00196153

 MMsINC code: MMs01732081
Type: Neutral
Formula: C14H13N4+
SMILES:   [nH+]1c2c(n(\N=C\c3cccnc3)c1C)cccc2
InChI:   InChI=1/C14H12N4/c1-11-17-13-6-2-3-7-14(13)18(11)16-10-12-5-4-8-15-9-12/h2-10H,1H3/p+1/b16-10+

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)=65.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.286 g/mol  logS: -2.41549  SlogP: 2.04102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594356  Sterimol/B1: 2.15611  Sterimol/B2: 3.18595  Sterimol/B3: 3.35393
  Sterimol/B4: 8.28896  Sterimol/L: 14.423 
 
 Surface and Volume Properties
  Accessible surface: 469.776  Positive charged surface: 314.79  Negative charged surface: 154.987  Volume: 237.625
  Hydrophobic surface: 394.233  Hydrophilic surface: 75.543
 
 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


MMs01732082
IBS-ZINC00196153