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ENAMINE-ZINC04205288

 MMsINC code: MMs01533616
Type: Ionized
Formula: C12H10BrN2O2-
SMILES:   Brc1c(n(nc1C)-c1ccc(cc1)C(=O)[O-])C
InChI:   InChI=1/C12H11BrN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.128 g/mol  logS: -3.48581  SlogP: 1.61514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214787  Sterimol/B1: 2.40414  Sterimol/B2: 2.49507  Sterimol/B3: 2.77168
  Sterimol/B4: 6.4196  Sterimol/L: 14.1469 
 
 Surface and Volume Properties
  Accessible surface: 458.275  Positive charged surface: 188.732  Negative charged surface: 269.542  Volume: 235.5
  Hydrophobic surface: 352.617  Hydrophilic surface: 105.658
 
 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:


MMs01533615
ENAMINE-ZINC04205288