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


FDA-ZINC00000941

 MMsINC code: MMs01724840
Type: Neutral
Formula: C17H19N5
SMILES:   n1cn(nc1)Cc1cc(cc(c1)C(C#N)(C)C)C(C#N)(C)C
InChI:   InChI=1/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

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)=94.6751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -3.27717  SlogP: 3.19517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231088  Sterimol/B1: 2.26086  Sterimol/B2: 3.19804  Sterimol/B3: 4.52176
  Sterimol/B4: 9.59448  Sterimol/L: 12.887 
 
 Surface and Volume Properties
  Accessible surface: 554.693  Positive charged surface: 343.205  Negative charged surface: 211.488  Volume: 299.875
  Hydrophobic surface: 290.277  Hydrophilic surface: 264.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.