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VITASM-ZINC04735481

 MMsINC code: MMs03962047
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1ccccc1C(=O)N\N=C\c1c(cc(O)cc1O)C
InChI:   InChI=1/C15H13BrN2O3/c1-9-6-10(19)7-14(20)12(9)8-17-18-15(21)11-4-2-3-5-13(11)16/h2-8,19-20H,1H3,(H,18,21)/b17-8+

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Potential Energy
Epot(MMFF94)=108.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.37856  SlogP: 2.93262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00473041  Sterimol/B1: 2.00311  Sterimol/B2: 2.16767  Sterimol/B3: 2.49795
  Sterimol/B4: 7.77263  Sterimol/L: 16.9598 
 
 Surface and Volume Properties
  Accessible surface: 539.386  Positive charged surface: 282.074  Negative charged surface: 257.312  Volume: 279.75
  Hydrophobic surface: 402.474  Hydrophilic surface: 136.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.