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


OTAVA-ZINC00141758

 MMsINC code: MMs02554496
Type: Neutral
Formula: C16H11BrN2O2
SMILES:   Brc1cc(NC(=O)\C(=C/c2ccc(O)cc2)\C#N)ccc1
InChI:   InChI=1/C16H11BrN2O2/c17-13-2-1-3-14(9-13)19-16(21)12(10-18)8-11-4-6-15(20)7-5-11/h1-9,20H,(H,19,21)/b12-8+

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)=76.6345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.18 g/mol  logS: -4.97609  SlogP: 3.70038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322965  Sterimol/B1: 2.35959  Sterimol/B2: 3.71057  Sterimol/B3: 4.33306
  Sterimol/B4: 5.69714  Sterimol/L: 17.0793 
 
 Surface and Volume Properties
  Accessible surface: 543.772  Positive charged surface: 237.521  Negative charged surface: 306.251  Volume: 280.875
  Hydrophobic surface: 398.652  Hydrophilic surface: 145.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.