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


IBS-ZINC00543834

 MMsINC code: MMs01751776
Type: Neutral
Formula: C17H20N4O2
SMILES:   O1CCCC1CNc1ncnc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C17H20N4O2/c1-2-22-11-5-6-14-13(8-11)15-16(21-14)17(20-10-19-15)18-9-12-4-3-7-23-12/h5-6,8,10,12,21H,2-4,7,9H2,1H3,(H,18,19,20)/t12-/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)=49.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -3.57345  SlogP: 3.1007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142548  Sterimol/B1: 3.05784  Sterimol/B2: 3.13403  Sterimol/B3: 3.96123
  Sterimol/B4: 5.98007  Sterimol/L: 19.7556 
 
 Surface and Volume Properties
  Accessible surface: 591.186  Positive charged surface: 437.975  Negative charged surface: 147.675  Volume: 303.875
  Hydrophobic surface: 446.622  Hydrophilic surface: 144.564
 
 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.