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


NANOSIN-ZINC03894590

 MMsINC code: MMs02203074
Type: Neutral
Formula: C14H12N2O2
SMILES:   Oc1ccc(N=Nc2ccc(cc2)C(=O)C)cc1
InChI:   InChI=1/C14H12N2O2/c1-10(17)11-2-4-12(5-3-11)15-16-13-6-8-14(18)9-7-13/h2-9,18H,1H3/b16-15+

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)=64.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.228  SlogP: 4.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00429578  Sterimol/B1: 2.37162  Sterimol/B2: 2.37835  Sterimol/B3: 2.85729
  Sterimol/B4: 5.25913  Sterimol/L: 16.7963 
 
 Surface and Volume Properties
  Accessible surface: 480.923  Positive charged surface: 256.109  Negative charged surface: 224.814  Volume: 230.875
  Hydrophobic surface: 388.735  Hydrophilic surface: 92.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02203075
NANOSIN-ZINC03894590