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


NCID-ZINC01652017

 MMsINC code: MMs02291301
Type: Neutral
Formula: C10H12N2O4
SMILES:   O(CC)C(=O)NNc1ccccc1C(O)=O
InChI:   InChI=1/C10H12N2O4/c1-2-16-10(15)12-11-8-6-4-3-5-7(8)9(13)14/h3-6,11H,2H2,1H3,(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)=49.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -1.65769  SlogP: 1.4578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113845  Sterimol/B1: 2.41733  Sterimol/B2: 2.52834  Sterimol/B3: 4.39647
  Sterimol/B4: 5.32049  Sterimol/L: 14.0424 
 
 Surface and Volume Properties
  Accessible surface: 437.9  Positive charged surface: 271.646  Negative charged surface: 166.254  Volume: 201.5
  Hydrophobic surface: 258.359  Hydrophilic surface: 179.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02291302
NCID-ZINC01652017