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


NCID-ZINC02042382

 MMsINC code: MMs02379232
Type: Neutral
Formula: C15H13NO2
SMILES:   O(C(=O)C)C1c2cc(N)ccc2-c2c1cccc2
InChI:   InChI=1/C15H13NO2/c1-9(17)18-15-13-5-3-2-4-11(13)12-7-6-10(16)8-14(12)15/h2-8,15H,16H2,1H3/t15-/m1/s1

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)=60.9148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.274 g/mol  logS: -4.04363  SlogP: 2.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551664  Sterimol/B1: 2.16531  Sterimol/B2: 2.39444  Sterimol/B3: 3.89439
  Sterimol/B4: 9.26387  Sterimol/L: 12.2342 
 
 Surface and Volume Properties
  Accessible surface: 462.027  Positive charged surface: 258.43  Negative charged surface: 191.021  Volume: 233.375
  Hydrophobic surface: 367.424  Hydrophilic surface: 94.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.