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


PHARMEK-ZINC01271807

 MMsINC code: MMs02620144
Type: Neutral
Formula: C11H14N4
SMILES:   n1c(cc(nc1C)-n1nc(cc1C)C)C
InChI:   InChI=1/C11H14N4/c1-7-6-11(13-10(4)12-7)15-9(3)5-8(2)14-15/h5-6H,1-4H3

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)=44.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.261 g/mol  logS: -1.68537  SlogP: 1.89598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455527  Sterimol/B1: 2.68684  Sterimol/B2: 3.44443  Sterimol/B3: 3.58626
  Sterimol/B4: 6.07345  Sterimol/L: 12.364 
 
 Surface and Volume Properties
  Accessible surface: 442.361  Positive charged surface: 285.146  Negative charged surface: 157.214  Volume: 207.625
  Hydrophobic surface: 391.781  Hydrophilic surface: 50.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.