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


PUBCHEM-ZINC06092499

 MMsINC code: MMs03538612
Type: Neutral
Formula: C17H20N4O2
SMILES:   O(CCCOc1cc(ccc1)C(N)=N)c1cc(ccc1)C(N)=N
InChI:   InChI=1/C17H20N4O2/c18-16(19)12-4-1-6-14(10-12)22-8-3-9-23-15-7-2-5-13(11-15)17(20)21/h1-2,4-7,10-11H,3,8-9H2,(H3,18,19)(H3,20,21)

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)=67.6886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -4.38751  SlogP: 2.10264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00371966  Sterimol/B1: 2.37319  Sterimol/B2: 2.37703  Sterimol/B3: 2.56419
  Sterimol/B4: 6.10225  Sterimol/L: 21.2479 
 
 Surface and Volume Properties
  Accessible surface: 594.797  Positive charged surface: 367.923  Negative charged surface: 226.873  Volume: 308.875
  Hydrophobic surface: 357.673  Hydrophilic surface: 237.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03538613
PUBCHEM-ZINC06092499