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


NCID-ZINC04534018

 MMsINC code: MMs02390189
Type: Neutral
Formula: C11H15N3O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)C
InChI:   InChI=1/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8+,9+,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)=74.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.256 g/mol  logS: -0.36109  SlogP: -2.0907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542732  Sterimol/B1: 3.10669  Sterimol/B2: 3.82155  Sterimol/B3: 4.0756
  Sterimol/B4: 4.13431  Sterimol/L: 15.2771 
 
 Surface and Volume Properties
  Accessible surface: 479.391  Positive charged surface: 328.877  Negative charged surface: 150.514  Volume: 237.875
  Hydrophobic surface: 249.679  Hydrophilic surface: 229.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.