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


PUBCHEM-ZINC03870755

 MMsINC code: MMs03079857
Type: Neutral
Formula: C11H16N2O3
SMILES:   OC1C(NC(CO)C1O)c1ccc(N)cc1
InChI:   InChI=1/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10+,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)=77.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -0.38748  SlogP: -0.9087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128531  Sterimol/B1: 2.15842  Sterimol/B2: 3.78102  Sterimol/B3: 4.88812
  Sterimol/B4: 5.12802  Sterimol/L: 12.9786 
 
 Surface and Volume Properties
  Accessible surface: 436.476  Positive charged surface: 319.741  Negative charged surface: 116.735  Volume: 212.125
  Hydrophobic surface: 223.522  Hydrophilic surface: 212.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03079858
PUBCHEM-ZINC03870755