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


PUBCHEM-ZINC06861384

 MMsINC code: MMs03880245
Type: Neutral
Formula: C14H23N7+2
SMILES:   [n+]1(cc(CNCc2c[n+](C)c(nc2N)C)c(nc1C)N)C
InChI:   InChI=1/C14H21N7/c1-9-18-13(15)11(7-20(9)3)5-17-6-12-8-21(4)10(2)19-14(12)16/h7-8,15-17H,5-6H2,1-4H3/p+2

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)=50.1177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.387 g/mol  logS: -0.4871  SlogP: 0.44784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946857  Sterimol/B1: 2.47693  Sterimol/B2: 3.9175  Sterimol/B3: 5.4652
  Sterimol/B4: 5.58003  Sterimol/L: 16.193 
 
 Surface and Volume Properties
  Accessible surface: 563.446  Positive charged surface: 466.796  Negative charged surface: 96.6502  Volume: 295.125
  Hydrophobic surface: 312.967  Hydrophilic surface: 250.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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.