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


PUBCHEM-ZINC06878846

 MMsINC code: MMs03885938
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-/m1/s1

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)=-43.4476 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: 0.103468  Sterimol/B1: 2.52018  Sterimol/B2: 3.18372  Sterimol/B3: 5.38683
  Sterimol/B4: 8.11066  Sterimol/L: 15.365 
 
 Surface and Volume Properties
  Accessible surface: 597.237  Positive charged surface: 491.891  Negative charged surface: 105.346  Volume: 287.375
  Hydrophobic surface: 342.3  Hydrophilic surface: 254.937
 
 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.