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


CHEMDIV-ZINC06783122

 MMsINC code: MMs01022731
Type: Neutral
Formula: C16H13N3O3
SMILES:   o1nc(cc1C(=O)NCc1cccnc1)-c1ccccc1O
InChI:   InChI=1/C16H13N3O3/c20-14-6-2-1-5-12(14)13-8-15(22-19-13)16(21)18-10-11-4-3-7-17-9-11/h1-9,20H,10H2,(H,18,21)

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)=65.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -2.87327  SlogP: 2.6386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270228  Sterimol/B1: 3.19132  Sterimol/B2: 3.41787  Sterimol/B3: 3.79739
  Sterimol/B4: 5.32064  Sterimol/L: 18.187 
 
 Surface and Volume Properties
  Accessible surface: 539.948  Positive charged surface: 328.271  Negative charged surface: 211.677  Volume: 273
  Hydrophobic surface: 401.438  Hydrophilic surface: 138.51
 
 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.