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


IBS-ZINC00540392

 MMsINC code: MMs01750701
Type: Neutral
Formula: C16H18N4O2
SMILES:   O1CCCC1CNc1ncnc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C16H18N4O2/c1-21-10-4-5-13-12(7-10)14-15(20-13)16(19-9-18-14)17-8-11-3-2-6-22-11/h4-5,7,9,11,20H,2-3,6,8H2,1H3,(H,17,18,19)/t11-/m0/s1

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)=51.4431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -3.24624  SlogP: 2.7106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163451  Sterimol/B1: 3.09583  Sterimol/B2: 3.09975  Sterimol/B3: 3.40561
  Sterimol/B4: 6.52918  Sterimol/L: 18.6346 
 
 Surface and Volume Properties
  Accessible surface: 557.791  Positive charged surface: 423.29  Negative charged surface: 127.842  Volume: 284
  Hydrophobic surface: 432.392  Hydrophilic surface: 125.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.