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


NCID-ZINC04963172

 MMsINC code: MMs02419818
Type: Neutral
Formula: C12H13N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1nc2cc([N+](=O)[O-])ccc2c1
InChI:   InChI=1/C12H13N3O6/c16-5-9-10(17)11(18)12(21-9)14-4-6-1-2-7(15(19)20)3-8(6)13-14/h1-4,9-12,16-18H,5H2/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)=118.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.251 g/mol  logS: -1.91643  SlogP: -0.3485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439417  Sterimol/B1: 3.00781  Sterimol/B2: 3.29842  Sterimol/B3: 3.65177
  Sterimol/B4: 6.19151  Sterimol/L: 15.4029 
 
 Surface and Volume Properties
  Accessible surface: 501.443  Positive charged surface: 279.578  Negative charged surface: 215.731  Volume: 242.875
  Hydrophobic surface: 234.746  Hydrophilic surface: 266.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02419819
NCID-ZINC04963172