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


PUBCHEM-ZINC00557515

 MMsINC code: MMs02702304
Type: Neutral
Formula: C15H12N2O3
SMILES:   o1ncc(c1-c1c(cc(O)cc1O)C)-c1ncccc1
InChI:   InChI=1/C15H12N2O3/c1-9-6-10(18)7-13(19)14(9)15-11(8-17-20-15)12-4-2-3-5-16-12/h2-8,18-19H,1H3

Download   format file 
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)=88.0096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.272 g/mol  logS: -3.31347  SlogP: 3.12322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152922  Sterimol/B1: 2.4391  Sterimol/B2: 3.37423  Sterimol/B3: 5.42232
  Sterimol/B4: 6.38238  Sterimol/L: 12.7438 
 
 Surface and Volume Properties
  Accessible surface: 464.063  Positive charged surface: 293.101  Negative charged surface: 170.963  Volume: 247.625
  Hydrophobic surface: 345.79  Hydrophilic surface: 118.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.