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


ENAMINE-ZINC00082394

 MMsINC code: MMs01223362
Type: Neutral
Formula: C19H13N5O
SMILES:   O=C1N2C(=NC=3N(Cc4ccccc4)C(=N)C(=CC1=3)C#N)C=CC=C2
InChI:   InChI=1/C19H13N5O/c20-11-14-10-15-18(22-16-8-4-5-9-23(16)19(15)25)24(17(14)21)12-13-6-2-1-3-7-13/h1-10,21H,12H2/b21-17-

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)=75.8141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.347 g/mol  logS: -4.92905  SlogP: 2.73165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170052  Sterimol/B1: 2.27321  Sterimol/B2: 2.62234  Sterimol/B3: 5.47325
  Sterimol/B4: 9.05924  Sterimol/L: 14.3393 
 
 Surface and Volume Properties
  Accessible surface: 548.563  Positive charged surface: 284.444  Negative charged surface: 264.119  Volume: 309
  Hydrophobic surface: 373.311  Hydrophilic surface: 175.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.