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


PUBCHEM-ZINC05115966

 MMsINC code: MMs03203763
Type: Neutral
Formula: C15H14N2
SMILES:   [nH]1cncc1C(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C15H14N2/c1-11(15-9-16-10-17-15)13-8-4-6-12-5-2-3-7-14(12)13/h2-11H,1H3,(H,16,17)/t11-/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)=68.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.291 g/mol  logS: -4.0246  SlogP: 3.7147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196248  Sterimol/B1: 2.27182  Sterimol/B2: 4.81301  Sterimol/B3: 5.03702
  Sterimol/B4: 5.84701  Sterimol/L: 12.1618 
 
 Surface and Volume Properties
  Accessible surface: 434.751  Positive charged surface: 277.799  Negative charged surface: 147.538  Volume: 230.375
  Hydrophobic surface: 371.541  Hydrophilic surface: 63.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03203764
PUBCHEM-ZINC05115966