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


CHEMBRIDGE-ZINC00272328

 MMsINC code: MMs00599552
Type: Neutral
Formula: C11H10N4
SMILES:   N(N=C(C#N)C#N)c1cc(ccc1C)C
InChI:   InChI=1/C11H10N4/c1-8-3-4-9(2)11(5-8)15-14-10(6-12)7-13/h3-5,15H,1-2H3

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)=71.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.229 g/mol  logS: -2.92694  SlogP: 2.11851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181918  Sterimol/B1: 2.51214  Sterimol/B2: 2.5141  Sterimol/B3: 3.17939
  Sterimol/B4: 7.12557  Sterimol/L: 12.0282 
 
 Surface and Volume Properties
  Accessible surface: 430.808  Positive charged surface: 225.668  Negative charged surface: 205.14  Volume: 201
  Hydrophobic surface: 259.459  Hydrophilic surface: 171.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.