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


PUBCHEM-ZINC05594780

 MMsINC code: MMs03317941
Type: Ionized
Formula: C12H21N6O3+
SMILES:   OC(Cn1c2c(nc1)ncnc2N)C[NH+](CCO)CCO
InChI:   InChI=1/C12H20N6O3/c13-11-10-12(15-7-14-11)16-8-18(10)6-9(21)5-17(1-3-19)2-4-20/h7-9,19-21H,1-6H2,(H2,13,14,15)/p+1/t9-/m1/s1

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)=26.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.339 g/mol  logS: -0.66397  SlogP: -3.0947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108243  Sterimol/B1: 2.20624  Sterimol/B2: 3.37645  Sterimol/B3: 4.66858
  Sterimol/B4: 5.89864  Sterimol/L: 14.0427 
 
 Surface and Volume Properties
  Accessible surface: 512.733  Positive charged surface: 411.901  Negative charged surface: 100.832  Volume: 275.75
  Hydrophobic surface: 255.642  Hydrophilic surface: 257.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03317940
PUBCHEM-ZINC05594780