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


NCID-ZINC05922454

 MMsINC code: MMs02511201
Type: Neutral
Formula: C15H20N4O7
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C2NC3=C(N=C(OC)N(C)C3=O)NC12
InChI:   InChI=1/C15H20N4O7/c1-6(20)25-8-5-24-13-9(11(8)26-7(2)21)16-10-12(17-13)18-15(23-4)19(3)14(10)22/h8-9,11,13,16-17H,5H2,1-4H3/t8-,9-,11+,13+/m0/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)=77.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.346 g/mol  logS: -1.74373  SlogP: -1.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177887  Sterimol/B1: 2.25809  Sterimol/B2: 3.7073  Sterimol/B3: 6.28255
  Sterimol/B4: 6.38625  Sterimol/L: 14.9467 
 
 Surface and Volume Properties
  Accessible surface: 588.837  Positive charged surface: 444.261  Negative charged surface: 144.577  Volume: 315.75
  Hydrophobic surface: 417.824  Hydrophilic surface: 171.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.