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CHEMBRIDGE-ZINC04949019

 MMsINC code: MMs00813001
Type: Neutral
Formula: C18H13BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C/c1c2c(ccc1O)cccc2
InChI:   InChI=1/C18H13BrN2O2/c19-14-6-3-5-13(10-14)18(23)21-20-11-16-15-7-2-1-4-12(15)8-9-17(16)22/h1-11,22H,(H,21,23)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.218 g/mol  logS: -6.14447  SlogP: 4.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227444  Sterimol/B1: 2.46802  Sterimol/B2: 3.04352  Sterimol/B3: 6.36793
  Sterimol/B4: 7.34384  Sterimol/L: 13.0928 
 
 Surface and Volume Properties
  Accessible surface: 539.686  Positive charged surface: 256.003  Negative charged surface: 277.436  Volume: 307
  Hydrophobic surface: 426.256  Hydrophilic surface: 113.43
 
 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.