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


PUBCHEM-ZINC05588876

 MMsINC code: MMs03315222
Type: Neutral
Formula: C18H15N3O2
SMILES:   OC(=O)c1ccccc1NCc1n(c2c(cccc2)c1C#N)C
InChI:   InChI=1/C18H15N3O2/c1-21-16-9-5-3-6-12(16)14(10-19)17(21)11-20-15-8-4-2-7-13(15)18(22)23/h2-9,20H,11H2,1H3,(H,22,23)

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)=65.3786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -3.6064  SlogP: 3.98588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144219  Sterimol/B1: 2.1722  Sterimol/B2: 4.56  Sterimol/B3: 5.0948
  Sterimol/B4: 7.09436  Sterimol/L: 15.7635 
 
 Surface and Volume Properties
  Accessible surface: 546.323  Positive charged surface: 309.819  Negative charged surface: 230.665  Volume: 292.875
  Hydrophobic surface: 384.761  Hydrophilic surface: 161.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03315223
PUBCHEM-ZINC05588876