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VITASM-ZINC04735480

 MMsINC code: MMs03962046
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1ccccc1C(=O)N\N=C\c1cccc(C)c1O
InChI:   InChI=1/C15H13BrN2O2/c1-10-5-4-6-11(14(10)19)9-17-18-15(20)12-7-2-3-8-13(12)16/h2-9,19H,1H3,(H,18,20)/b17-9+

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Potential Energy
Epot(MMFF94)=102.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.42706  SlogP: 3.22702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00387039  Sterimol/B1: 2.17591  Sterimol/B2: 2.50613  Sterimol/B3: 3.31387
  Sterimol/B4: 6.52766  Sterimol/L: 16.5432 
 
 Surface and Volume Properties
  Accessible surface: 528.457  Positive charged surface: 273.393  Negative charged surface: 255.064  Volume: 276
  Hydrophobic surface: 446.958  Hydrophilic surface: 81.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.