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


ENAMINE-ZINC03342536

 MMsINC code: MMs01384028
Type: Neutral
Formula: C12H14N6
SMILES:   n1ccncc1N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C12H14N6/c1-2-15-12(16-3-1)18-8-6-17(7-9-18)11-10-13-4-5-14-11/h1-5,10H,6-9H2

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)=144.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.286 g/mol  logS: -0.48246  SlogP: 0.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356633  Sterimol/B1: 2.75097  Sterimol/B2: 2.80638  Sterimol/B3: 3.54507
  Sterimol/B4: 3.63895  Sterimol/L: 15.8938 
 
 Surface and Volume Properties
  Accessible surface: 456.066  Positive charged surface: 401.033  Negative charged surface: 55.0333  Volume: 230.875
  Hydrophobic surface: 382.983  Hydrophilic surface: 73.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.