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


NCID-ZINC01661280

 MMsINC code: MMs02298413
Type: Neutral
Formula: C13H17N3O2
SMILES:   O1CCN(CC1)CCOc1cc(N)ccc1C#N
InChI:   InChI=1/C13H17N3O2/c14-10-11-1-2-12(15)9-13(11)18-8-5-16-3-6-17-7-4-16/h1-2,9H,3-8,15H2

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)=80.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -1.69644  SlogP: 0.851484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116627  Sterimol/B1: 3.73151  Sterimol/B2: 4.28103  Sterimol/B3: 4.5643
  Sterimol/B4: 5.28035  Sterimol/L: 13.8816 
 
 Surface and Volume Properties
  Accessible surface: 491.106  Positive charged surface: 370.437  Negative charged surface: 120.669  Volume: 244
  Hydrophobic surface: 341.106  Hydrophilic surface: 150
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02298414
NCID-ZINC01661280