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


NANOSIN-ZINC04756429

 MMsINC code: MMs02212408
Type: Neutral
Formula: C19H16N6O2
SMILES:   O(C)c1ccc(cc1O)\C=N\Nc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C19H16N6O2/c1-27-17-8-7-13(9-16(17)26)10-22-24-18-15-11-23-25(19(15)21-12-20-18)14-5-3-2-4-6-14/h2-12,26H,1H3,(H,20,21,24)/b22-10+

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)=124.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.377 g/mol  logS: -4.67455  SlogP: 2.9757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00710075  Sterimol/B1: 2.31024  Sterimol/B2: 2.47313  Sterimol/B3: 2.97964
  Sterimol/B4: 6.57401  Sterimol/L: 21.1772 
 
 Surface and Volume Properties
  Accessible surface: 648.219  Positive charged surface: 437.733  Negative charged surface: 204.257  Volume: 333.625
  Hydrophobic surface: 477.327  Hydrophilic surface: 170.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.