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


KEYORGANICS-ZINC04024822

 MMsINC code: MMs02117080
Type: Neutral
Formula: C9H8N2O2
SMILES:   OC(=O)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C9H8N2O2/c1-6-3-2-4-11-7(9(12)13)5-10-8(6)11/h2-5H,1H3,(H,12,13)

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)=14.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -0.75499  SlogP: 1.4689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012729  Sterimol/B1: 2.37485  Sterimol/B2: 2.37526  Sterimol/B3: 3.47041
  Sterimol/B4: 5.56395  Sterimol/L: 11.0699 
 
 Surface and Volume Properties
  Accessible surface: 352.46  Positive charged surface: 208.847  Negative charged surface: 143.613  Volume: 164.625
  Hydrophobic surface: 241.029  Hydrophilic surface: 111.431
 
 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


MMs02117081
KEYORGANICS-ZINC04024822