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


AURORAFEINCHEMIE-ZINC06732281

 MMsINC code: MMs00480364
Type: Neutral
Formula: C15H15N3O2
SMILES:   OC(=O)c1ccc(nc1)N1CCCC1c1ncccc1
InChI:   InChI=1/C15H15N3O2/c19-15(20)11-6-7-14(17-10-11)18-9-3-5-13(18)12-4-1-2-8-16-12/h1-2,4,6-8,10,13H,3,5,9H2,(H,19,20)/t13-/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)=104.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -1.54987  SlogP: 2.6118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176006  Sterimol/B1: 2.4684  Sterimol/B2: 3.00138  Sterimol/B3: 4.77535
  Sterimol/B4: 7.93341  Sterimol/L: 12.9579 
 
 Surface and Volume Properties
  Accessible surface: 502.355  Positive charged surface: 352.941  Negative charged surface: 149.414  Volume: 255.875
  Hydrophobic surface: 389.282  Hydrophilic surface: 113.073
 
 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


MMs00480365
AURORAFEINCHEMIE-ZINC06732281