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


PUBCHEM-ZINC05813801

 MMsINC code: MMs03394905
Type: Neutral
Formula: C10H12N2O2
SMILES:   OC(=O)C1(N)CCCc2ncccc12
InChI:   InChI=1/C10H12N2O2/c11-10(9(13)14)5-1-4-8-7(10)3-2-6-12-8/h2-3,6H,1,4-5,11H2,(H,13,14)/t10-/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)=55.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -0.52783  SlogP: 0.96797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228389  Sterimol/B1: 3.48912  Sterimol/B2: 3.61713  Sterimol/B3: 4.74571
  Sterimol/B4: 5.10616  Sterimol/L: 9.72903 
 
 Surface and Volume Properties
  Accessible surface: 366.088  Positive charged surface: 252.889  Negative charged surface: 113.199  Volume: 179.25
  Hydrophobic surface: 233.99  Hydrophilic surface: 132.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03394906
PUBCHEM-ZINC05813801