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


NCID-ZINC05023936

 MMsINC code: MMs02429464
Type: Tautomer
Formula: C16H15N3O2
SMILES:   O=C(\C=C(/O)\Nc1ccc(N=Nc2ccccc2)cc1)C
InChI:   InChI=1/C16H15N3O2/c1-12(20)11-16(21)17-13-7-9-15(10-8-13)19-18-14-5-3-2-4-6-14/h2-11,17,21H,1H3/b16-11-,19-18+

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)=78.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -3.64871  SlogP: 4.5023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0102768  Sterimol/B1: 2.64775  Sterimol/B2: 2.77612  Sterimol/B3: 3.18442
  Sterimol/B4: 5.4995  Sterimol/L: 19.2182 
 
 Surface and Volume Properties
  Accessible surface: 550.619  Positive charged surface: 308.847  Negative charged surface: 241.773  Volume: 274.125
  Hydrophobic surface: 470.957  Hydrophilic surface: 79.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs02429462
NCID-ZINC05023936