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


NCID-ZINC05567262

 MMsINC code: MMs02475981
Type: Ionized
Formula: C9H12N3O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc(C(=O)N)c1O
InChI:   InChI=1/C9H12N3O6/c10-7(16)3-1-11-12(8(3)17)9-6(15)5(14)4(2-13)18-9/h1,4-6,9,13-14,17H,2H2,(H2,10,16)/q-1/t4-,5+,6+,9+/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)=46.1373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.21 g/mol  logS: 0.44753  SlogP: -2.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930229  Sterimol/B1: 2.64142  Sterimol/B2: 3.0478  Sterimol/B3: 3.86996
  Sterimol/B4: 5.80176  Sterimol/L: 13.6967 
 
 Surface and Volume Properties
  Accessible surface: 435.602  Positive charged surface: 268.728  Negative charged surface: 166.874  Volume: 208.5
  Hydrophobic surface: 170.444  Hydrophilic surface: 265.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  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:  
   
Parent related molecule:


MMs02475980
NCID-ZINC05567262