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


IBS-ZINC05345437

 MMsINC code: MMs01941213
Type: Neutral
Formula: C15H17N3O2
SMILES:   O(C)c1cc2c([nH]c(C(=O)N(CCC#N)C)c2C)cc1
InChI:   InChI=1/C15H17N3O2/c1-10-12-9-11(20-3)5-6-13(12)17-14(10)15(19)18(2)8-4-7-16/h5-6,9,17H,4,8H2,1-3H3

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)=47.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.33798  SlogP: 2.4706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501217  Sterimol/B1: 2.04705  Sterimol/B2: 3.19514  Sterimol/B3: 4.2696
  Sterimol/B4: 6.74034  Sterimol/L: 18.0463 
 
 Surface and Volume Properties
  Accessible surface: 517.538  Positive charged surface: 350.62  Negative charged surface: 162.367  Volume: 268.625
  Hydrophobic surface: 374.102  Hydrophilic surface: 143.436
 
 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: no related molecules available.