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


CHEMBRIDGE-ZINC04750325

 MMsINC code: MMs00783799
Type: Neutral
Formula: C12H16N2O2
SMILES:   O1CCCC1C(NC(=O)c1cccnc1)C
InChI:   InChI=1/C12H16N2O2/c1-9(11-5-3-7-16-11)14-12(15)10-4-2-6-13-8-10/h2,4,6,8-9,11H,3,5,7H2,1H3,(H,14,15)/t9-,11+/m0/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)=50.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -1.2951  SlogP: 1.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567221  Sterimol/B1: 2.20482  Sterimol/B2: 2.43097  Sterimol/B3: 4.57756
  Sterimol/B4: 5.09305  Sterimol/L: 14.3925 
 
 Surface and Volume Properties
  Accessible surface: 445.55  Positive charged surface: 328.512  Negative charged surface: 117.038  Volume: 221.125
  Hydrophobic surface: 368.077  Hydrophilic surface: 77.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.