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


ENAMINE-ZINC05071843

 MMsINC code: MMs01583094
Type: Neutral
Formula: C18H14N4O
SMILES:   O=C1N=C(NC(=C1)C)NN=C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C18H14N4O/c1-11-10-16(23)20-18(19-11)22-21-17-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17/h2-10H,1H3,(H2,19,20,22,23)

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)=98.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.337 g/mol  logS: -5.6687  SlogP: 2.3986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.004923  Sterimol/B1: 2.47007  Sterimol/B2: 2.49028  Sterimol/B3: 5.12139
  Sterimol/B4: 6.3813  Sterimol/L: 15.871 
 
 Surface and Volume Properties
  Accessible surface: 548.741  Positive charged surface: 288.325  Negative charged surface: 248.9  Volume: 286.125
  Hydrophobic surface: 428.51  Hydrophilic surface: 120.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.