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


NANOSIN-ZINC04420047

 MMsINC code: MMs02206457
Type: Neutral
Formula: C17H14N2O2
SMILES:   O1C(=N\C(=C/Nc2ccc(cc2)C)\C1=O)c1ccccc1
InChI:   InChI=1/C17H14N2O2/c1-12-7-9-14(10-8-12)18-11-15-17(20)21-16(19-15)13-5-3-2-4-6-13/h2-11,18H,1H3/b15-11-

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)=85.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -5.12058  SlogP: 3.25192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00211728  Sterimol/B1: 2.1036  Sterimol/B2: 2.51229  Sterimol/B3: 4.01514
  Sterimol/B4: 6.05754  Sterimol/L: 17.7647 
 
 Surface and Volume Properties
  Accessible surface: 544.378  Positive charged surface: 288.543  Negative charged surface: 255.835  Volume: 272.625
  Hydrophobic surface: 448.19  Hydrophilic surface: 96.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.