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


PUBCHEM-ZINC00874030

 MMsINC code: MMs02740363
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCc1cccnc1
InChI:   InChI=1/C14H16N2O3/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19/h1-4,7-8,11-12H,5-6,9H2,(H,16,17)(H,18,19)/t11-,12+/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)=27.0199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -0.20017  SlogP: 1.6312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101366  Sterimol/B1: 2.88283  Sterimol/B2: 3.22318  Sterimol/B3: 3.90726
  Sterimol/B4: 6.08342  Sterimol/L: 13.7822 
 
 Surface and Volume Properties
  Accessible surface: 472.566  Positive charged surface: 340.702  Negative charged surface: 131.864  Volume: 246.125
  Hydrophobic surface: 329.737  Hydrophilic surface: 142.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02740364
PUBCHEM-ZINC00874030