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


IBS-ZINC06716013

 MMsINC code: MMs01966354
Type: Neutral
Formula: C12H12N2O2
SMILES:   O1C(=N\C(=C\N(C)C)\C1=O)c1ccccc1
InChI:   InChI=1/C12H12N2O2/c1-14(2)8-10-12(15)16-11(13-10)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+

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)=88.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.95375  SlogP: 1.393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319841  Sterimol/B1: 2.32115  Sterimol/B2: 2.81386  Sterimol/B3: 4.25515
  Sterimol/B4: 4.63347  Sterimol/L: 14.7143 
 
 Surface and Volume Properties
  Accessible surface: 437.281  Positive charged surface: 295.105  Negative charged surface: 142.176  Volume: 210.125
  Hydrophobic surface: 370.654  Hydrophilic surface: 66.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.