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


OTAVA-ZINC05610206

 MMsINC code: MMs02604763
Type: Neutral
Formula: C13H14N2O3
SMILES:   OC(=O)c1c2nc(cc(NCCO)c2ccc1)C
InChI:   InChI=1/C13H14N2O3/c1-8-7-11(14-5-6-16)9-3-2-4-10(13(17)18)12(9)15-8/h2-4,7,16H,5-6H2,1H3,(H,14,15)(H,17,18)

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)=71.3216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -1.85013  SlogP: 1.64562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219014  Sterimol/B1: 1.969  Sterimol/B2: 2.57839  Sterimol/B3: 2.74288
  Sterimol/B4: 8.92197  Sterimol/L: 14.2786 
 
 Surface and Volume Properties
  Accessible surface: 465.448  Positive charged surface: 314.276  Negative charged surface: 145.579  Volume: 232
  Hydrophobic surface: 304.128  Hydrophilic surface: 161.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02604764
OTAVA-ZINC05610206