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


PUBCHEM-ZINC06091173

 MMsINC code: MMs03537152
Type: Neutral
Formula: C10H12N2O3
SMILES:   Oc1c2c([nH]cc2CCN)c(O)cc1O
InChI:   InChI=1/C10H12N2O3/c11-2-1-5-4-12-9-6(13)3-7(14)10(15)8(5)9/h3-4,12-15H,1-2,11H2

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)=38.8819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.31532  SlogP: 0.78587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662669  Sterimol/B1: 2.55965  Sterimol/B2: 3.03082  Sterimol/B3: 4.05135
  Sterimol/B4: 5.13233  Sterimol/L: 11.7501 
 
 Surface and Volume Properties
  Accessible surface: 406.048  Positive charged surface: 287.119  Negative charged surface: 114.207  Volume: 189.25
  Hydrophobic surface: 161.575  Hydrophilic surface: 244.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03537153
PUBCHEM-ZINC06091173