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


PEPTECH-ZINC04222940

 MMsINC code: MMs02616981
Type: Neutral
Formula: C10H12N2O2
SMILES:   OC(=O)C1CNCC1c1cccnc1
InChI:   InChI=1/C10H12N2O2/c13-10(14)9-6-12-5-8(9)7-2-1-3-11-4-7/h1-4,8-9,12H,5-6H2,(H,13,14)/t8-,9+/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)=30.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: 0.29557  SlogP: 0.4692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18512  Sterimol/B1: 2.89438  Sterimol/B2: 3.72265  Sterimol/B3: 4.10445
  Sterimol/B4: 4.3406  Sterimol/L: 11.0418 
 
 Surface and Volume Properties
  Accessible surface: 381.895  Positive charged surface: 279.506  Negative charged surface: 102.389  Volume: 184.125
  Hydrophobic surface: 246.836  Hydrophilic surface: 135.059
 
 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: no related molecules available.