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


PUBCHEM-ZINC06030405

 MMsINC code: MMs03502909
Type: Neutral
Formula: C14H14N4
SMILES:   n1nn(NC(C)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C14H14N4/c1-11(12-7-3-2-4-8-12)16-18-14-10-6-5-9-13(14)15-17-18/h2-11,16H,1H3/t11-/m0/s1

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)=40.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.294 g/mol  logS: -2.84307  SlogP: 2.8315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750693  Sterimol/B1: 2.25979  Sterimol/B2: 2.3021  Sterimol/B3: 4.90986
  Sterimol/B4: 5.76736  Sterimol/L: 14.8244 
 
 Surface and Volume Properties
  Accessible surface: 471.605  Positive charged surface: 243.349  Negative charged surface: 228.256  Volume: 239.125
  Hydrophobic surface: 391.994  Hydrophilic surface: 79.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.