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


KEYORGANICS-ZINC01402700

 MMsINC code: MMs02107596
Type: Tautomer
Formula: C19H21N5
SMILES:   n1c2c(cccc2C)c(cc1N1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C19H21N5/c1-14-5-3-6-16-15(2)13-17(22-18(14)16)23-9-11-24(12-10-23)19-20-7-4-8-21-19/h3-8,13H,9-12H2,1-2H3

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)=149.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.412 g/mol  logS: -4.22167  SlogP: 2.96824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310942  Sterimol/B1: 2.16801  Sterimol/B2: 2.86551  Sterimol/B3: 3.34973
  Sterimol/B4: 8.40583  Sterimol/L: 17.9581 
 
 Surface and Volume Properties
  Accessible surface: 577.99  Positive charged surface: 424.853  Negative charged surface: 147.826  Volume: 319.625
  Hydrophobic surface: 519.416  Hydrophilic surface: 58.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02107595
KEYORGANICS-ZINC01402700