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CHEMBLOCK-ZINC04357762

 MMsINC code: MMs00548977
Type: Neutral
Formula: C15H9BrN2O3
SMILES:   Brc1cc\2c(NC(=O)/C/2=N\c2ccccc2C(O)=O)cc1
InChI:   InChI=1/C15H9BrN2O3/c16-8-5-6-12-10(7-8)13(14(19)18-12)17-11-4-2-1-3-9(11)15(20)21/h1-7H,(H,20,21)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=85.4775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.152 g/mol  logS: -5.01914  SlogP: 3.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680094  Sterimol/B1: 3.25528  Sterimol/B2: 3.35269  Sterimol/B3: 3.35582
  Sterimol/B4: 6.11525  Sterimol/L: 14.096 
 
 Surface and Volume Properties
  Accessible surface: 501.953  Positive charged surface: 239.566  Negative charged surface: 262.387  Volume: 266.875
  Hydrophobic surface: 348.086  Hydrophilic surface: 153.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00548978
CHEMBLOCK-ZINC04357762