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


PUBCHEM-ZINC05117211

 MMsINC code: MMs03204800
Type: Neutral
Formula: C12H10N4
SMILES:   [nH]1c2c(nc1-c1ccc(N)cc1)cncc2
InChI:   InChI=1/C12H10N4/c13-9-3-1-8(2-4-9)12-15-10-5-6-14-7-11(10)16-12/h1-7H,13H2,(H,15,16)

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)=52.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.24 g/mol  logS: -2.95298  SlogP: 2.2071  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.07153e-06  Sterimol/B1: 2.09944  Sterimol/B2: 2.10329  Sterimol/B3: 2.91163
  Sterimol/B4: 4.95327  Sterimol/L: 14.5387 
 
 Surface and Volume Properties
  Accessible surface: 414.65  Positive charged surface: 283.303  Negative charged surface: 131.348  Volume: 200.875
  Hydrophobic surface: 301.472  Hydrophilic surface: 113.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03204801
PUBCHEM-ZINC05117211