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


ENAMINE-ZINC06314909

 MMsINC code: MMs01661193
Type: Neutral
Formula: C19H15N5
SMILES:   [nH]1nc(c2c1N=C1N(C=C2c2ccccc2)c2c(N1)cccc2)C
InChI:   InChI=1/C19H15N5/c1-12-17-14(13-7-3-2-4-8-13)11-24-16-10-6-5-9-15(16)20-19(24)21-18(17)23-22-12/h2-11H,1H3,(H2,20,21,22,23)

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)=123.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.364 g/mol  logS: -4.65234  SlogP: 3.85781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525532  Sterimol/B1: 3.44419  Sterimol/B2: 3.64947  Sterimol/B3: 4.65627
  Sterimol/B4: 6.13892  Sterimol/L: 14.4665 
 
 Surface and Volume Properties
  Accessible surface: 530.891  Positive charged surface: 310.066  Negative charged surface: 220.825  Volume: 296.75
  Hydrophobic surface: 419.379  Hydrophilic surface: 111.512
 
 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: no related molecules available.