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


ENAMINE-ZINC05425193

 MMsINC code: MMs01611464
Type: Neutral
Formula: C15H10IN3O
SMILES:   Ic1cc(NC(=O)c2nc3c(nc2)cccc3)ccc1
InChI:   InChI=1/C15H10IN3O/c16-10-4-3-5-11(8-10)18-15(20)14-9-17-12-6-1-2-7-13(12)19-14/h1-9H,(H,18,20)

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)=91.4832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.169 g/mol  logS: -3.79851  SlogP: 3.4867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153348  Sterimol/B1: 2.74587  Sterimol/B2: 3.51082  Sterimol/B3: 3.62711
  Sterimol/B4: 5.12529  Sterimol/L: 16.2691 
 
 Surface and Volume Properties
  Accessible surface: 520.66  Positive charged surface: 249.014  Negative charged surface: 271.645  Volume: 270.125
  Hydrophobic surface: 435.672  Hydrophilic surface: 84.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.