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VITASM-ZINC04815499

 MMsINC code: MMs03966295
Type: Neutral
Formula: C15H12Br2N2O2
SMILES:   Brc1ccccc1C(=O)N\N=C\c1cc(Br)cc(C)c1O
InChI:   InChI=1/C15H12Br2N2O2/c1-9-6-11(16)7-10(14(9)20)8-18-19-15(21)12-4-2-3-5-13(12)17/h2-8,20H,1H3,(H,19,21)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.081 g/mol  logS: -5.51745  SlogP: 3.98952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00382778  Sterimol/B1: 2.17521  Sterimol/B2: 2.50636  Sterimol/B3: 3.22766
  Sterimol/B4: 7.37662  Sterimol/L: 16.9394 
 
 Surface and Volume Properties
  Accessible surface: 567.794  Positive charged surface: 247.009  Negative charged surface: 320.785  Volume: 301.125
  Hydrophobic surface: 486.294  Hydrophilic surface: 81.5
 
 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
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Ions/Tautomers related molecules: no related molecules available.