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


NCID-ZINC01707015

 MMsINC code: MMs02335356
Type: Neutral
Formula: C9H10N2O3
SMILES:   OC(=O)c1cc(NC(=O)C)cc(N)c1
InChI:   InChI=1/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14)

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)=40.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -1.28461  SlogP: 0.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182978  Sterimol/B1: 2.37464  Sterimol/B2: 2.61172  Sterimol/B3: 4.07311
  Sterimol/B4: 5.40226  Sterimol/L: 12.595 
 
 Surface and Volume Properties
  Accessible surface: 390.268  Positive charged surface: 243.359  Negative charged surface: 146.909  Volume: 174.125
  Hydrophobic surface: 180.423  Hydrophilic surface: 209.845
 
 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


MMs02335357
NCID-ZINC01707015