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


ENAMINE-ZINC04864194

 MMsINC code: MMs01558828
Type: Tautomer
Formula: C18H20N4O3
SMILES:   O(C)c1c(OC)cc(cc1OC)/C(=N\Nc1[nH]c2c(n1)cccc2)/C
InChI:   InChI=1/C18H20N4O3/c1-11(12-9-15(23-2)17(25-4)16(10-12)24-3)21-22-18-19-13-7-5-6-8-14(13)20-18/h5-10H,1-4H3,(H2,19,20,22)/b21-11+

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)=115.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -4.48565  SlogP: 3.4248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129462  Sterimol/B1: 1.969  Sterimol/B2: 2.76835  Sterimol/B3: 2.83901
  Sterimol/B4: 8.9659  Sterimol/L: 18.0483 
 
 Surface and Volume Properties
  Accessible surface: 626.729  Positive charged surface: 466.483  Negative charged surface: 160.246  Volume: 325.25
  Hydrophobic surface: 523.31  Hydrophilic surface: 103.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs01558827
ENAMINE-ZINC04864194