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


IFLAB-ZINC02018489

 MMsINC code: MMs01988297
Type: Neutral
Formula: C9H18N6
SMILES:   n1c(nc(nc1NCC)NCC)NCC
InChI:   InChI=1/C9H18N6/c1-4-10-7-13-8(11-5-2)15-9(14-7)12-6-3/h4-6H2,1-3H3,(H3,10,11,12,13,14,15)

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)=-81.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.285 g/mol  logS: -2.62643  SlogP: 1.167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290609  Sterimol/B1: 2.08137  Sterimol/B2: 2.37503  Sterimol/B3: 2.37607
  Sterimol/B4: 9.23083  Sterimol/L: 14.1026 
 
 Surface and Volume Properties
  Accessible surface: 479.236  Positive charged surface: 388.919  Negative charged surface: 90.3172  Volume: 218.5
  Hydrophobic surface: 277.207  Hydrophilic surface: 202.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.