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


PUBCHEM-ZINC06878841

 MMsINC code: MMs03885933
Type: Neutral
Formula: C11H22N6O5
SMILES:   O=C1N(C)C(NC(=O)NCCO)C(NC(=O)NCCO)N1C
InChI:   InChI=1/C11H22N6O5/c1-16-7(14-9(20)12-3-5-18)8(17(2)11(16)22)15-10(21)13-4-6-19/h7-8,18-19H,3-6H2,1-2H3,(H2,12,14,20)(H2,13,15,21)/t7-,8+

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)=-37.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.334 g/mol  logS: 1.07485  SlogP: -2.7812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0906993  Sterimol/B1: 2.92156  Sterimol/B2: 2.97073  Sterimol/B3: 3.75666
  Sterimol/B4: 9.62348  Sterimol/L: 13.1599 
 
 Surface and Volume Properties
  Accessible surface: 587.263  Positive charged surface: 484.001  Negative charged surface: 103.262  Volume: 286.25
  Hydrophobic surface: 349.845  Hydrophilic surface: 237.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.