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


CHEMDIV-ZINC02686102

 MMsINC code: MMs00883910
Type: Ionized
Formula: C12H14N3O5-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1nnc2c1cccc2
InChI:   InChI=1/C12H14N3O5/c16-5-8-9(17)10(18)11(19)12(20-8)15-7-4-2-1-3-6(7)13-14-15/h1-4,8-12,16-18H,5H2/q-1/t8-,9-,10+,11-,12+/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)=76.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.26 g/mol  logS: -0.48424  SlogP: -1.0626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14379  Sterimol/B1: 3.54783  Sterimol/B2: 3.78579  Sterimol/B3: 4.77861
  Sterimol/B4: 4.98991  Sterimol/L: 13.1417 
 
 Surface and Volume Properties
  Accessible surface: 461.406  Positive charged surface: 256.242  Negative charged surface: 205.163  Volume: 238.25
  Hydrophobic surface: 264.378  Hydrophilic surface: 197.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs00883909
CHEMDIV-ZINC02686102