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CHEMBRIDGE-ZINC01065146

 MMsINC code: MMs00656799
Type: Tautomer
Formula: C17H13BrN2O3
SMILES:   Brc1ccc(N/C(/O)=C/2\C(=O)CN(C\2=O)c2ccccc2)cc1
InChI:   InChI=1/C17H13BrN2O3/c18-11-6-8-12(9-7-11)19-16(22)15-14(21)10-20(17(15)23)13-4-2-1-3-5-13/h1-9,19,22H,10H2/b16-15+

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Potential Energy
Epot(MMFF94)=85.2002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.206 g/mol  logS: -4.88781  SlogP: 3.2465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527013  Sterimol/B1: 3.07392  Sterimol/B2: 3.57041  Sterimol/B3: 3.74779
  Sterimol/B4: 7.27734  Sterimol/L: 16.8879 
 
 Surface and Volume Properties
  Accessible surface: 558.848  Positive charged surface: 269.393  Negative charged surface: 289.454  Volume: 301.625
  Hydrophobic surface: 442.329  Hydrophilic surface: 116.519
 
 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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Parent related molecule:


MMs00656795
CHEMBRIDGE-ZINC01065146