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


ASINEX-ZINC02848242

MMsINC code: MMs00279276

Type: Neutral
Formula: C15H15N3O2
SMILES:   o1c2c(cc1C(=O)NCCCn1ccnc1)cccc2
InChI:   InChI=1/C15H15N3O2/c19-15(17-6-3-8-18-9-7-16-11-18)14-10-12-4-1-2-5-13(12)20-14/h1-2,4-5,7,9-11H,3,6,8H2,(H,17,19)

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)=28.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -3.6236  SlogP: 2.7158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255974  Sterimol/B1: 3.47386  Sterimol/B2: 3.71522  Sterimol/B3: 3.73736
  Sterimol/B4: 5.06875  Sterimol/L: 17.7402 
 
 Surface and Volume Properties
  Accessible surface: 538.917  Positive charged surface: 359.863  Negative charged surface: 173.211  Volume: 260.75
  Hydrophobic surface: 441.644  Hydrophilic surface: 97.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.