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PUBCHEM-ZINC04740788

 MMsINC code: MMs03164684
Type: Neutral
Formula: C14H10Br2N2O2
SMILES:   Brc1ccccc1C(=O)N\N=C\c1cc(Br)ccc1O
InChI:   InChI=1/C14H10Br2N2O2/c15-10-5-6-13(19)9(7-10)8-17-18-14(20)11-3-1-2-4-12(11)16/h1-8,19H,(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0938 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: 0.00129637  Sterimol/B1: 2.15074  Sterimol/B2: 2.29357  Sterimol/B3: 2.98957
  Sterimol/B4: 6.69424  Sterimol/L: 17.1311 
 
 Surface and Volume Properties
  Accessible surface: 544.071  Positive charged surface: 224.704  Negative charged surface: 319.368  Volume: 284.5
  Hydrophobic surface: 455.418  Hydrophilic surface: 88.653
 
 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.