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


NCID-ZINC04772255

 MMsINC code: MMs02403031
Type: Neutral
Formula: C15H12N2O2
SMILES:   Oc1cc2c3CCc4c([nH]nc4)-c3ccc2cc1O
InChI:   InChI=1/C15H12N2O2/c18-13-5-8-1-4-11-10(12(8)6-14(13)19)3-2-9-7-16-17-15(9)11/h1,4-7,18-19H,2-3H2,(H,16,17)

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)=74.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.273 g/mol  logS: -3.90243  SlogP: 2.73964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212955  Sterimol/B1: 2.47524  Sterimol/B2: 2.88723  Sterimol/B3: 2.98152
  Sterimol/B4: 6.48022  Sterimol/L: 13.704 
 
 Surface and Volume Properties
  Accessible surface: 445.635  Positive charged surface: 284.915  Negative charged surface: 149.649  Volume: 230.375
  Hydrophobic surface: 285.457  Hydrophilic surface: 160.178
 
 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: no related molecules available.