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


PUBCHEM-ZINC05852587

 MMsINC code: MMs03417685
Type: Neutral
Formula: C15H16N2O
SMILES:   O1C2=CC(NC)C=CC2=Cc2c1cc(NC)cc2
InChI:   InChI=1/C15H16N2O/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12/h3-9,12,16-17H,1-2H3/t12-/m0/s1

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)=52.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.306 g/mol  logS: -3.18271  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05608  Sterimol/B1: 2.91288  Sterimol/B2: 3.30199  Sterimol/B3: 3.67427
  Sterimol/B4: 4.94702  Sterimol/L: 15.2891 
 
 Surface and Volume Properties
  Accessible surface: 484.818  Positive charged surface: 360.638  Negative charged surface: 119.789  Volume: 245.75
  Hydrophobic surface: 415.228  Hydrophilic surface: 69.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03417686
PUBCHEM-ZINC05852587