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


CHEMDIV-ZINC03638974

 MMsINC code: MMs00912911
Type: Tautomer
Formula: C19H16N4
SMILES:   n1c(-c2ccccc2)c(CC)c(-c2ccncc2)c(C#N)c1N
InChI:   InChI=1/C19H16N4/c1-2-15-17(13-8-10-22-11-9-13)16(12-20)19(21)23-18(15)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H2,21,23)

Download   format file 
Drug Similarity  |  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)=93.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -4.74892  SlogP: 3.82685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126752  Sterimol/B1: 2.21372  Sterimol/B2: 2.54643  Sterimol/B3: 4.71351
  Sterimol/B4: 8.11685  Sterimol/L: 14.0936 
 
 Surface and Volume Properties
  Accessible surface: 536.218  Positive charged surface: 342.008  Negative charged surface: 191.103  Volume: 301
  Hydrophobic surface: 361.663  Hydrophilic surface: 174.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs00912910
CHEMDIV-ZINC03638974