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


CHEMBLOCK-ZINC04185655

 MMsINC code: MMs00545845
Type: Neutral
Formula: C12H16N2O6
SMILES:   O1C(CO)C(O)C(O)C1Nc1cc(ccc1[N+](=O)[O-])C
InChI:   InChI=1/C12H16N2O6/c1-6-2-3-8(14(18)19)7(4-6)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10+,11+,12+/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)=116.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.268 g/mol  logS: -2.01008  SlogP: -0.24588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192651  Sterimol/B1: 2.18734  Sterimol/B2: 4.48526  Sterimol/B3: 4.77181
  Sterimol/B4: 7.96727  Sterimol/L: 12.6882 
 
 Surface and Volume Properties
  Accessible surface: 497.357  Positive charged surface: 302.007  Negative charged surface: 195.35  Volume: 244.5
  Hydrophobic surface: 276.116  Hydrophilic surface: 221.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00545846
CHEMBLOCK-ZINC04185655