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


PUBCHEM-ZINC05838504

 MMsINC code: MMs03409397
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1C(CO)C(NCCCC)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H22N6O3/c1-2-3-4-16-9-8(5-21)23-14(11(9)22)20-7-19-10-12(15)17-6-18-13(10)20/h6-9,11,14,16,21-22H,2-5H2,1H3,(H2,15,17,18)/t8-,9-,11+,14-/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)=71.9558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -1.97636  SlogP: -0.4871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396797  Sterimol/B1: 2.77688  Sterimol/B2: 3.53286  Sterimol/B3: 3.96206
  Sterimol/B4: 7.95257  Sterimol/L: 18.3485 
 
 Surface and Volume Properties
  Accessible surface: 583.106  Positive charged surface: 458.728  Negative charged surface: 124.378  Volume: 300.25
  Hydrophobic surface: 293.956  Hydrophilic surface: 289.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03409398
PUBCHEM-ZINC05838504