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


PHARMEK-ZINC01280640

 MMsINC code: MMs02620781
Type: Neutral
Formula: C11H18N6
SMILES:   n1cnc2n(cnc2c1N)CCN(CC)CC
InChI:   InChI=1/C11H18N6/c1-3-16(4-2)5-6-17-8-15-9-10(12)13-7-14-11(9)17/h7-8H,3-6H2,1-2H3,(H2,12,13,14)

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)=36.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.307 g/mol  logS: -1.9504  SlogP: 1.0167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653293  Sterimol/B1: 2.23372  Sterimol/B2: 2.86682  Sterimol/B3: 3.7196
  Sterimol/B4: 6.89286  Sterimol/L: 14.3474 
 
 Surface and Volume Properties
  Accessible surface: 474.684  Positive charged surface: 382.28  Negative charged surface: 92.4042  Volume: 235.25
  Hydrophobic surface: 274.925  Hydrophilic surface: 199.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02620782
PHARMEK-ZINC01280640