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ASINEX-ZINC00752815

 MMsINC code: MMs00156651
Type: Neutral
Formula: C17H13BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)c1c(nn(c1O)-c1ccccc1)C
InChI:   InChI=1/C17H13BrN2O2/c1-11-15(16(21)12-6-5-7-13(18)10-12)17(22)20(19-11)14-8-3-2-4-9-14/h2-10,22H,1H3

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Potential Energy
Epot(MMFF94)=99.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.207 g/mol  logS: -4.96469  SlogP: 3.87982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973196  Sterimol/B1: 2.3389  Sterimol/B2: 4.40185  Sterimol/B3: 4.71782
  Sterimol/B4: 7.64834  Sterimol/L: 15.3706 
 
 Surface and Volume Properties
  Accessible surface: 553.805  Positive charged surface: 242.772  Negative charged surface: 311.033  Volume: 297.625
  Hydrophobic surface: 476.756  Hydrophilic surface: 77.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.