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


PUBCHEM-ZINC06565385

 MMsINC code: MMs03800265
Type: Neutral
Formula: C17H18N4
SMILES:   [nH]1ncc(CNCc2ncccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C17H18N4/c1-13-5-7-14(8-6-13)17-15(11-20-21-17)10-18-12-16-4-2-3-9-19-16/h2-9,11,18H,10,12H2,1H3,(H,20,21)

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)=63.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -3.0932  SlogP: 3.60272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150865  Sterimol/B1: 2.10911  Sterimol/B2: 3.34495  Sterimol/B3: 4.21991
  Sterimol/B4: 9.48197  Sterimol/L: 13.7012 
 
 Surface and Volume Properties
  Accessible surface: 547.3  Positive charged surface: 372.926  Negative charged surface: 174.374  Volume: 286.125
  Hydrophobic surface: 458.732  Hydrophilic surface: 88.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03800266
PUBCHEM-ZINC06565385