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


PUBCHEM-ZINC00873631

 MMsINC code: MMs02740291
Type: Neutral
Formula: C10H10N2O2
SMILES:   OC(=O)Cc1nc2n(c1)C=CC=C2C
InChI:   InChI=1/C10H10N2O2/c1-7-3-2-4-12-6-8(5-9(13)14)11-10(7)12/h2-4,6H,5H2,1H3,(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)=32.1352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -0.81646  SlogP: 1.39777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489349  Sterimol/B1: 1.969  Sterimol/B2: 2.87208  Sterimol/B3: 3.16664
  Sterimol/B4: 6.80204  Sterimol/L: 12.0756 
 
 Surface and Volume Properties
  Accessible surface: 393.357  Positive charged surface: 237.425  Negative charged surface: 155.932  Volume: 179.875
  Hydrophobic surface: 271.436  Hydrophilic surface: 121.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02740292
PUBCHEM-ZINC00873631