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


CHEMDIV-ZINC00174021

 MMsINC code: MMs00835568
Type: Neutral
Formula: C19H13N5
SMILES:   [nH]1c2c(nc1-c1nc(ccc1)-c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C19H13N5/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19/h1-11H,(H,21,22)(H,23,24)

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)=55.6021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.348 g/mol  logS: -6.27506  SlogP: 4.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.16821e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09908  Sterimol/B3: 2.45533
  Sterimol/B4: 8.27779  Sterimol/L: 18.3987 
 
 Surface and Volume Properties
  Accessible surface: 571.385  Positive charged surface: 316.759  Negative charged surface: 254.626  Volume: 297
  Hydrophobic surface: 480.406  Hydrophilic surface: 90.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00835569
CHEMDIV-ZINC00174021