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VITASM-ZINC04735233

 MMsINC code: MMs03961922
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1ccc(cc1)CC(=O)N\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C15H13BrN2O3/c16-12-4-1-10(2-5-12)7-15(21)18-17-9-11-3-6-13(19)8-14(11)20/h1-6,8-9,19-20H,7H2,(H,18,21)/b17-9+

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Potential Energy
Epot(MMFF94)=88.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -3.96611  SlogP: 2.55307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404555  Sterimol/B1: 2.42913  Sterimol/B2: 3.73511  Sterimol/B3: 4.67891
  Sterimol/B4: 4.81722  Sterimol/L: 18.3155 
 
 Surface and Volume Properties
  Accessible surface: 563.451  Positive charged surface: 303.149  Negative charged surface: 260.302  Volume: 284.125
  Hydrophobic surface: 405.675  Hydrophilic surface: 157.776
 
 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.