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


ENAMINE-ZINC03265189

 MMsINC code: MMs01339184
Type: Neutral
Formula: C16H13N3O2
SMILES:   OC(=O)c1n(nc(c1)-c1cccnc1)-c1cc(ccc1)C
InChI:   InChI=1/C16H13N3O2/c1-11-4-2-6-13(8-11)19-15(16(20)21)9-14(18-19)12-5-3-7-17-10-12/h2-10H,1H3,(H,20,21)

Download   format file 
Drug Similarity  |  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)=72.1805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -3.27207  SlogP: 2.94092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409834  Sterimol/B1: 2.30613  Sterimol/B2: 2.39889  Sterimol/B3: 4.02085
  Sterimol/B4: 8.50463  Sterimol/L: 15.0424 
 
 Surface and Volume Properties
  Accessible surface: 506.843  Positive charged surface: 309.484  Negative charged surface: 197.359  Volume: 263.5
  Hydrophobic surface: 390.458  Hydrophilic surface: 116.385
 
 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


MMs01339185
ENAMINE-ZINC03265189