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VITASM-ZINC04784665

 MMsINC code: MMs03965610
Type: Neutral
Formula: C14H10Br2N2O2
SMILES:   Brc1cc(cc(Br)c1O)\C=N\NC(=O)c1ccccc1
InChI:   InChI=1/C14H10Br2N2O2/c15-11-6-9(7-12(16)13(11)19)8-17-18-14(20)10-4-2-1-3-5-10/h1-8,19H,(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.054 g/mol  logS: -5.35698  SlogP: 3.6811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00116918  Sterimol/B1: 2.097  Sterimol/B2: 2.32703  Sterimol/B3: 4.1903
  Sterimol/B4: 5.63184  Sterimol/L: 17.1005 
 
 Surface and Volume Properties
  Accessible surface: 556.823  Positive charged surface: 217.707  Negative charged surface: 339.116  Volume: 286.75
  Hydrophobic surface: 448.326  Hydrophilic surface: 108.497
 
 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.