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


CHEMBRIDGE-ZINC01109400

 MMsINC code: MMs00661273
Type: Neutral
Formula: C18H14BrClN2O2
SMILES:   Brc1ccc(NC(=O)Cn2c3c(cccc3)c(C=O)c2C)cc1Cl
InChI:   InChI=1/C18H14BrClN2O2/c1-11-14(10-23)13-4-2-3-5-17(13)22(11)9-18(24)21-12-6-7-15(19)16(20)8-12/h2-8,10H,9H2,1H3,(H,21,24)

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)=79.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.679 g/mol  logS: -5.7094  SlogP: 5.08322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116134  Sterimol/B1: 2.24122  Sterimol/B2: 3.76113  Sterimol/B3: 4.5576
  Sterimol/B4: 8.26159  Sterimol/L: 15.8148 
 
 Surface and Volume Properties
  Accessible surface: 591.233  Positive charged surface: 259.123  Negative charged surface: 326.797  Volume: 328.75
  Hydrophobic surface: 500.497  Hydrophilic surface: 90.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.