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


PUBCHEM-ZINC06070098

 MMsINC code: MMs03522989
Type: Neutral
Formula: C16H19N7
SMILES:   N(N=Nc1ccc(cc1C)C(N)=N)c1ccc(cc1C)C(N)=N
InChI:   InChI=1/C16H19N7/c1-9-7-11(15(17)18)3-5-13(9)21-23-22-14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H3,17,18)(H3,19,20)(H,21,22)

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)=74.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.377 g/mol  logS: -4.20167  SlogP: 2.98238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00365323  Sterimol/B1: 1.99298  Sterimol/B2: 2.1057  Sterimol/B3: 2.51205
  Sterimol/B4: 7.67544  Sterimol/L: 18.1311 
 
 Surface and Volume Properties
  Accessible surface: 579.917  Positive charged surface: 336.897  Negative charged surface: 243.02  Volume: 302.125
  Hydrophobic surface: 338.565  Hydrophilic surface: 241.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03522990
PUBCHEM-ZINC06070098