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


AURORAFEINCHEMIE-ZINC00197856

 MMsINC code: MMs00446216
Type: Neutral
Formula: C18H14N4
SMILES:   [nH]1nc(cc1-c1ccccc1)-c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C18H14N4/c1-3-7-13(8-4-1)15-11-17(21-19-15)18-12-16(20-22-18)14-9-5-2-6-10-14/h1-12H,(H,19,21)(H,20,22)

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)=64.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.338 g/mol  logS: -5.4113  SlogP: 4.1338  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.82405e-07  Sterimol/B1: 2.09908  Sterimol/B2: 2.10068  Sterimol/B3: 3.53962
  Sterimol/B4: 4.30771  Sterimol/L: 19.2004 
 
 Surface and Volume Properties
  Accessible surface: 549.169  Positive charged surface: 277.073  Negative charged surface: 272.096  Volume: 286
  Hydrophobic surface: 430.599  Hydrophilic surface: 118.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.