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


ENAMINE-ZINC03334471

 MMsINC code: MMs01378849
Type: Neutral
Formula: C14H10BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)N1CC(=O)Nc2c1cccc2
InChI:   InChI=1/C14H10BrN3O2/c15-10-5-9(6-16-7-10)14(20)18-8-13(19)17-11-3-1-2-4-12(11)18/h1-7H,8H2,(H,17,19)

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)=108.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.157 g/mol  logS: -3.43206  SlogP: 2.443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597246  Sterimol/B1: 3.04544  Sterimol/B2: 3.43252  Sterimol/B3: 3.78909
  Sterimol/B4: 6.13638  Sterimol/L: 14.8182 
 
 Surface and Volume Properties
  Accessible surface: 482.191  Positive charged surface: 234.332  Negative charged surface: 247.859  Volume: 257.5
  Hydrophobic surface: 361.704  Hydrophilic surface: 120.487
 
 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.