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


CHEMSTAR-ZINC03153940

 MMsINC code: MMs01084499
Type: Tautomer
Formula: C17H16N4
SMILES:   n1c2c(n(c1)CCCn1c3c(nc1)cccc3)cccc2
InChI:   InChI=1/C17H16N4/c1-3-8-16-14(6-1)18-12-20(16)10-5-11-21-13-19-15-7-2-4-9-17(15)21/h1-4,6-9,12-13H,5,10-11H2

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)=40.0977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.343 g/mol  logS: -4.00841  SlogP: 4.0091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093879  Sterimol/B1: 2.13832  Sterimol/B2: 3.96244  Sterimol/B3: 4.88224
  Sterimol/B4: 5.26721  Sterimol/L: 15.6471 
 
 Surface and Volume Properties
  Accessible surface: 531.03  Positive charged surface: 335.503  Negative charged surface: 195.526  Volume: 279.125
  Hydrophobic surface: 474.037  Hydrophilic surface: 56.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01084498
CHEMSTAR-ZINC03153940