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


APOLLO-ZINC00161320

 MMsINC code: MMs00046156
Type: Neutral
Formula: C10H8N2O3
SMILES:   O=C1NN=C(c2c1cccc2)CC(O)=O
InChI:   InChI=1/C10H8N2O3/c13-9(14)5-8-6-3-1-2-4-7(6)10(15)12-11-8/h1-4H,5H2,(H,12,15)(H,13,14)

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)=58.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.185 g/mol  logS: -2.06921  SlogP: 0.6088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010375  Sterimol/B1: 2.37334  Sterimol/B2: 2.37675  Sterimol/B3: 2.52507
  Sterimol/B4: 6.72904  Sterimol/L: 12.3186 
 
 Surface and Volume Properties
  Accessible surface: 374.266  Positive charged surface: 213.937  Negative charged surface: 160.329  Volume: 177.25
  Hydrophobic surface: 186.426  Hydrophilic surface: 187.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00046157
APOLLO-ZINC00161320