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


ENAMINE-ZINC00125779

 MMsINC code: MMs01224652
Type: Neutral
Formula: C11H8N6
SMILES:   [nH]1c2c(nc1-n1ncc(C#N)c1N)cccc2
InChI:   InChI=1/C11H8N6/c12-5-7-6-14-17(10(7)13)11-15-8-3-1-2-4-9(8)16-11/h1-4,6H,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)=59.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.227 g/mol  logS: -2.9433  SlogP: 1.20248  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.75578e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09833  Sterimol/B3: 3.42583
  Sterimol/B4: 4.43051  Sterimol/L: 14.8183 
 
 Surface and Volume Properties
  Accessible surface: 430.648  Positive charged surface: 249.204  Negative charged surface: 181.444  Volume: 204.75
  Hydrophobic surface: 256.403  Hydrophilic surface: 174.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01224653
ENAMINE-ZINC00125779