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


AURORAFEINCHEMIE-ZINC04862807

 MMsINC code: MMs00471486
Type: Neutral
Formula: C17H20N4
SMILES:   [nH]1c2c(ncnc2N2CC(CCC2)(C)C)c2c1cccc2
InChI:   InChI=1/C17H20N4/c1-17(2)8-5-9-21(10-17)16-15-14(18-11-19-16)12-6-3-4-7-13(12)20-15/h3-4,6-7,11,20H,5,8-10H2,1-2H3

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)=84.4649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -3.78948  SlogP: 3.7375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602795  Sterimol/B1: 2.23685  Sterimol/B2: 3.62463  Sterimol/B3: 5.05869
  Sterimol/B4: 6.31407  Sterimol/L: 15.6042 
 
 Surface and Volume Properties
  Accessible surface: 506.086  Positive charged surface: 350.089  Negative charged surface: 150.922  Volume: 281.75
  Hydrophobic surface: 390.707  Hydrophilic surface: 115.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.