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


PUBCHEM-ZINC06116892

 MMsINC code: MMs03545875
Type: Neutral
Formula: C16H13N3O2
SMILES:   Oc1cc(ccc1O)-c1nc-2n(n1)CCc1c-2cccc1
InChI:   InChI=1/C16H13N3O2/c20-13-6-5-11(9-14(13)21)15-17-16-12-4-2-1-3-10(12)7-8-19(16)18-15/h1-6,9,20-21H,7-8H2

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)=68.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -4.70868  SlogP: 2.84577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113557  Sterimol/B1: 2.91085  Sterimol/B2: 2.94514  Sterimol/B3: 3.4023
  Sterimol/B4: 6.35842  Sterimol/L: 15.8403 
 
 Surface and Volume Properties
  Accessible surface: 507.456  Positive charged surface: 316.931  Negative charged surface: 190.525  Volume: 260.25
  Hydrophobic surface: 380.261  Hydrophilic surface: 127.195
 
 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.