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


CHEMBLOCK-ZINC00050449

 MMsINC code: MMs00488776
Type: Neutral
Formula: C13H12N2O
SMILES:   O(C)c1ccc(\N=C\c2ccncc2)cc1
InChI:   InChI=1/C13H12N2O/c1-16-13-4-2-12(3-5-13)15-10-11-6-8-14-9-7-11/h2-10H,1H3/b15-10+

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)=52.7997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.252 g/mol  logS: -2.10186  SlogP: 2.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232773  Sterimol/B1: 2.53987  Sterimol/B2: 2.79853  Sterimol/B3: 2.88008
  Sterimol/B4: 4.8908  Sterimol/L: 15.4557 
 
 Surface and Volume Properties
  Accessible surface: 453.565  Positive charged surface: 322.204  Negative charged surface: 131.361  Volume: 217.375
  Hydrophobic surface: 409.757  Hydrophilic surface: 43.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00488777
CHEMBLOCK-ZINC00050449