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


IBS-ZINC04268575

 MMsINC code: MMs01882655
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)CCCC
InChI:   InChI=1/C15H16N4O/c1-2-3-9-18-11-16-14-13(15(18)20)10-17-19(14)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3

Download   format file 
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)=54.1077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -3.49111  SlogP: 2.788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373975  Sterimol/B1: 2.31918  Sterimol/B2: 3.60651  Sterimol/B3: 4.3661
  Sterimol/B4: 6.17157  Sterimol/L: 16.835 
 
 Surface and Volume Properties
  Accessible surface: 512.731  Positive charged surface: 332.937  Negative charged surface: 179.794  Volume: 264
  Hydrophobic surface: 418.012  Hydrophilic surface: 94.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.