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


NCID-ZINC01606802

 MMsINC code: MMs02258664
Type: Neutral
Formula: C14H21N3O5
SMILES:   Oc1c(\C=N\NC(=O)C(O)C(CO)(C)C)c(cnc1C)CO
InChI:   InChI=1/C14H21N3O5/c1-8-11(20)10(9(6-18)4-15-8)5-16-17-13(22)12(21)14(2,3)7-19/h4-5,12,18-21H,6-7H2,1-3H3,(H,17,22)/b16-5+/t12-/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)=109.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.338 g/mol  logS: -0.4348  SlogP: -0.31618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421524  Sterimol/B1: 2.01411  Sterimol/B2: 3.46178  Sterimol/B3: 3.68784
  Sterimol/B4: 8.59404  Sterimol/L: 16.0802 
 
 Surface and Volume Properties
  Accessible surface: 554.985  Positive charged surface: 410.558  Negative charged surface: 144.427  Volume: 290.25
  Hydrophobic surface: 302.791  Hydrophilic surface: 252.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.