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IBS-ZINC05573888

 MMsINC code: MMs01956536
Type: Neutral
Formula: C17H13BrN2O3
SMILES:   Brc1ccccc1Oc1cncnc1-c1ccc(OC)cc1O
InChI:   InChI=1/C17H13BrN2O3/c1-22-11-6-7-12(14(21)8-11)17-16(9-19-10-20-17)23-15-5-3-2-4-13(15)18/h2-10,21H,1H3

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Potential Energy
Epot(MMFF94)=98.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.206 g/mol  logS: -5.24445  SlogP: 4.4126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104665  Sterimol/B1: 2.15085  Sterimol/B2: 3.27557  Sterimol/B3: 5.10074
  Sterimol/B4: 8.63055  Sterimol/L: 14.8879 
 
 Surface and Volume Properties
  Accessible surface: 547.204  Positive charged surface: 322.886  Negative charged surface: 221.631  Volume: 304.375
  Hydrophobic surface: 441.997  Hydrophilic surface: 105.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.