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


CHEMDIV-ZINC00103871

 MMsINC code: MMs00832847
Type: Neutral
Formula: C17H16N4
SMILES:   n1c2c(n(C)c1Cn1c3c(nc1C)cccc3)cccc2
InChI:   InChI=1/C17H16N4/c1-12-18-14-8-4-6-10-16(14)21(12)11-17-19-13-7-3-5-9-15(13)20(17)2/h3-10H,11H2,1-2H3

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)=50.4765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.343 g/mol  logS: -3.60431  SlogP: 3.90532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134464  Sterimol/B1: 2.07799  Sterimol/B2: 3.53169  Sterimol/B3: 3.93494
  Sterimol/B4: 7.98555  Sterimol/L: 13.8465 
 
 Surface and Volume Properties
  Accessible surface: 503.369  Positive charged surface: 310.405  Negative charged surface: 192.963  Volume: 276.125
  Hydrophobic surface: 452.847  Hydrophilic surface: 50.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00832848
CHEMDIV-ZINC00103871