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


SPECS-ZINC04600522

 MMsINC code: MMs03939567
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(ccc1)C(=O)N\N=C(\C)/c1ccc(O)cc1O
InChI:   InChI=1/C15H13BrN2O3/c1-9(13-6-5-12(19)8-14(13)20)17-18-15(21)10-3-2-4-11(16)7-10/h2-8,19-20H,1H3,(H,18,21)/b17-9+

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)=99.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.2108  SlogP: 3.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00531536  Sterimol/B1: 2.12773  Sterimol/B2: 2.50744  Sterimol/B3: 3.05086
  Sterimol/B4: 6.13751  Sterimol/L: 17.0625 
 
 Surface and Volume Properties
  Accessible surface: 542.649  Positive charged surface: 255.602  Negative charged surface: 287.047  Volume: 282.75
  Hydrophobic surface: 405.517  Hydrophilic surface: 137.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.