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


CHEMDIV-ZINC02231961

 MMsINC code: MMs00872200
Type: Neutral
Formula: C18H15N3O2
SMILES:   o1cccc1-c1c(C)c(nc(N)c1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C18H15N3O2/c1-11-16(15-4-3-9-23-15)14(10-19)18(20)21-17(11)12-5-7-13(22-2)8-6-12/h3-9H,1-2H3,(H2,20,21)

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)=85.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -5.10967  SlogP: 3.7795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047156  Sterimol/B1: 2.93875  Sterimol/B2: 3.1333  Sterimol/B3: 3.43167
  Sterimol/B4: 7.48085  Sterimol/L: 16.2823 
 
 Surface and Volume Properties
  Accessible surface: 540.252  Positive charged surface: 326.358  Negative charged surface: 212.147  Volume: 292.875
  Hydrophobic surface: 384.861  Hydrophilic surface: 155.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.