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ENAMINE-ZINC05417504

 MMsINC code: MMs01610756
Type: Neutral
Formula: C15H13BrN2O2
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)/b17-10+

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Potential Energy
Epot(MMFF94)=106.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.37286  SlogP: 3.9834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314122  Sterimol/B1: 1.97465  Sterimol/B2: 2.15268  Sterimol/B3: 2.51214
  Sterimol/B4: 7.19613  Sterimol/L: 16.2608 
 
 Surface and Volume Properties
  Accessible surface: 504.312  Positive charged surface: 251.67  Negative charged surface: 252.642  Volume: 274.375
  Hydrophobic surface: 390.397  Hydrophilic surface: 113.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01610757
ENAMINE-ZINC05417504