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


NCID-ZINC01667774

 MMsINC code: MMs02303895
Type: Neutral
Formula: C11H10N2O2
SMILES:   O=C1NC(=O)NC(=C1)Cc1ccccc1
InChI:   InChI=1/C11H10N2O2/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)

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)=2.24701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -2.54122  SlogP: 0.95237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149278  Sterimol/B1: 2.10777  Sterimol/B2: 3.89108  Sterimol/B3: 4.02729
  Sterimol/B4: 4.62908  Sterimol/L: 11.4108 
 
 Surface and Volume Properties
  Accessible surface: 391.651  Positive charged surface: 212.805  Negative charged surface: 178.846  Volume: 186.75
  Hydrophobic surface: 242.947  Hydrophilic surface: 148.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.