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


NCID-ZINC04887171

 MMsINC code: MMs02412540
Type: Neutral
Formula: C11H17N3O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(N(C)C)C(=O)NC1=O
InChI:   InChI=1/C11H17N3O6/c1-13(2)5-3-14(11(19)12-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,15-17H,4H2,1-2H3,(H,12,18,19)/t6-,7+,8+,10+/m0/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)=92.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.272 g/mol  logS: 0.16491  SlogP: -2.6198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103006  Sterimol/B1: 2.32795  Sterimol/B2: 3.4792  Sterimol/B3: 4.38253
  Sterimol/B4: 7.07572  Sterimol/L: 12.3486 
 
 Surface and Volume Properties
  Accessible surface: 470.435  Positive charged surface: 357.16  Negative charged surface: 113.275  Volume: 246.375
  Hydrophobic surface: 228.07  Hydrophilic surface: 242.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.