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


MAYBRIDGE-ZINC00171161

 MMsINC code: MMs02146181
Type: Neutral
Formula: C13H17N3O2
SMILES:   O(N=C1CCN(CC1)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C13H17N3O2/c1-16-9-7-12(8-10-16)15-18-13(17)14-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,17)

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)=77.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -1.92087  SlogP: 2.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317139  Sterimol/B1: 2.519  Sterimol/B2: 3.41405  Sterimol/B3: 4.13468
  Sterimol/B4: 4.22238  Sterimol/L: 17.0047 
 
 Surface and Volume Properties
  Accessible surface: 500.716  Positive charged surface: 364.505  Negative charged surface: 136.211  Volume: 241.75
  Hydrophobic surface: 426.152  Hydrophilic surface: 74.564
 
 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


MMs02146182
MAYBRIDGE-ZINC00171161