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


ASINEX-ZINC00928583

 MMsINC code: MMs00223587
Type: Neutral
Formula: C14H17N3O2
SMILES:   O1CCCC1CNC(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C14H17N3O2/c1-10-13(17-7-3-2-6-12(17)16-10)14(18)15-9-11-5-4-8-19-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,15,18)/t11-/m1/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)=40.2763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -1.92318  SlogP: 1.59782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782834  Sterimol/B1: 2.16769  Sterimol/B2: 3.82809  Sterimol/B3: 3.98147
  Sterimol/B4: 7.91243  Sterimol/L: 15.0913 
 
 Surface and Volume Properties
  Accessible surface: 507.288  Positive charged surface: 339.199  Negative charged surface: 168.089  Volume: 251.125
  Hydrophobic surface: 440.771  Hydrophilic surface: 66.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.