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


NANOSIN-ZINC00242317

 MMsINC code: MMs02191213
Type: Neutral
Formula: C15H11N3O2
SMILES:   Oc1ccccc1\C=N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C15H11N3O2/c19-13-8-4-1-5-10(13)9-16-18-14-11-6-2-3-7-12(11)17-15(14)20/h1-9,19H,(H,17,18,20)/b16-9+

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)=94.8966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -3.78068  SlogP: 2.1675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00137841  Sterimol/B1: 2.1409  Sterimol/B2: 2.1458  Sterimol/B3: 3.06185
  Sterimol/B4: 5.16632  Sterimol/L: 16.465 
 
 Surface and Volume Properties
  Accessible surface: 490.528  Positive charged surface: 298.968  Negative charged surface: 191.56  Volume: 245.5
  Hydrophobic surface: 358.495  Hydrophilic surface: 132.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.