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


NCID-ZINC04963178

 MMsINC code: MMs02419826
Type: Ionized
Formula: C12H12N3O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1nc2c(c1)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C12H12N3O6/c16-5-9-10(17)11(18)12(21-9)14-4-6-7(13-14)2-1-3-8(6)15(19)20/h1-4,9-12,16-17H,5H2/q-1/t9-,10+,11-,12-/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)=98.1976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.243 g/mol  logS: -1.98795  SlogP: 0.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122575  Sterimol/B1: 3.70847  Sterimol/B2: 3.7781  Sterimol/B3: 4.1621
  Sterimol/B4: 5.73712  Sterimol/L: 13.3114 
 
 Surface and Volume Properties
  Accessible surface: 478.115  Positive charged surface: 238.094  Negative charged surface: 234.719  Volume: 243.25
  Hydrophobic surface: 244.3  Hydrophilic surface: 233.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02419825
NCID-ZINC04963178