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


PUBCHEM-ZINC05683986

 MMsINC code: MMs03346637
Type: Neutral
Formula: C16H14N4O
SMILES:   O=C(Nc1ccccc1)Nc1nn(cc1)-c1ccccc1
InChI:   InChI=1/C16H14N4O/c21-16(17-13-7-3-1-4-8-13)18-15-11-12-20(19-15)14-9-5-2-6-10-14/h1-12H,(H2,17,18,19,21)

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)=54.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.315 g/mol  logS: -3.71722  SlogP: 3.5163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00739423  Sterimol/B1: 2.52211  Sterimol/B2: 2.83836  Sterimol/B3: 3.1753
  Sterimol/B4: 4.51683  Sterimol/L: 18.4649 
 
 Surface and Volume Properties
  Accessible surface: 533.133  Positive charged surface: 287.108  Negative charged surface: 246.025  Volume: 267.75
  Hydrophobic surface: 422.065  Hydrophilic surface: 111.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.