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MAYBRIDGE-ZINC04361889

 MMsINC code: MMs02170725
Type: Neutral
Formula: C15H11BrN2O2
SMILES:   Brc1ccccc1NCN1c2c(cccc2)C(=O)C1=O
InChI:   InChI=1/C15H11BrN2O2/c16-11-6-2-3-7-12(11)17-9-18-13-8-4-1-5-10(13)14(19)15(18)20/h1-8,17H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.169 g/mol  logS: -4.32142  SlogP: 3.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931144  Sterimol/B1: 2.90311  Sterimol/B2: 4.25929  Sterimol/B3: 4.86631
  Sterimol/B4: 5.34341  Sterimol/L: 14.2964 
 
 Surface and Volume Properties
  Accessible surface: 491.449  Positive charged surface: 222.289  Negative charged surface: 269.161  Volume: 266
  Hydrophobic surface: 396.257  Hydrophilic surface: 95.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.