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ENAMINE-ZINC05417504

 MMsINC code: MMs01610757
Type: Ionized
Formula: C15H12BrN2O2-
SMILES:   Brc1ccccc1/C(=N\Nc1ccc(cc1)C(=O)[O-])/C
InChI:   InChI=1/C15H13BrN2O2/c1-10(13-4-2-3-5-14(13)16)17-18-12-8-6-11(7-9-12)15(19)20/h2-9,18H,1H3,(H,19,20)/p-1/b17-10+

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Potential Energy
Epot(MMFF94)=77.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.177 g/mol  logS: -4.63331  SlogP: 2.6487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434651  Sterimol/B1: 2.16243  Sterimol/B2: 2.52565  Sterimol/B3: 4.91404
  Sterimol/B4: 6.6899  Sterimol/L: 16.0649 
 
 Surface and Volume Properties
  Accessible surface: 527.997  Positive charged surface: 227.581  Negative charged surface: 300.416  Volume: 275.75
  Hydrophobic surface: 423.334  Hydrophilic surface: 104.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01610756
ENAMINE-ZINC05417504