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APOLLO-ZINC00161235

 MMsINC code: MMs00046120
Type: Ionized
Formula: C13H12BrN2O2-
SMILES:   Brc1c(n(nc1C)Cc1cc(ccc1)C(=O)[O-])C
InChI:   InChI=1/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.155 g/mol  logS: -3.42985  SlogP: 1.94064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10968  Sterimol/B1: 3.56471  Sterimol/B2: 3.99229  Sterimol/B3: 3.99672
  Sterimol/B4: 5.63427  Sterimol/L: 14.2072 
 
 Surface and Volume Properties
  Accessible surface: 481.593  Positive charged surface: 221.84  Negative charged surface: 259.753  Volume: 253.25
  Hydrophobic surface: 366.399  Hydrophilic surface: 115.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00046119
APOLLO-ZINC00161235