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ASINEX-ZINC00362281

 MMsINC code: MMs00124381
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1cc(ccc1O)C
InChI:   InChI=1/C15H13BrN2O2/c1-10-5-6-14(19)12(7-10)9-17-18-15(20)11-3-2-4-13(16)8-11/h2-9,19H,1H3,(H,18,20)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.74051  SlogP: 3.22702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00353224  Sterimol/B1: 2.242  Sterimol/B2: 2.50558  Sterimol/B3: 4.06327
  Sterimol/B4: 5.80158  Sterimol/L: 17.0798 
 
 Surface and Volume Properties
  Accessible surface: 542.73  Positive charged surface: 266.976  Negative charged surface: 275.753  Volume: 278
  Hydrophobic surface: 438.903  Hydrophilic surface: 103.827
 
 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.