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ASINEX-ZINC00622582

 MMsINC code: MMs00141884
Type: Neutral
Formula: C17H13BrN2O3
SMILES:   Brc1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)C)ccc1
InChI:   InChI=1/C17H13BrN2O3/c1-20-13-8-3-2-7-12(13)15(21)14(17(20)23)16(22)19-11-6-4-5-10(18)9-11/h2-9,21H,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=85.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.206 g/mol  logS: -4.87969  SlogP: 3.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011762  Sterimol/B1: 2.24269  Sterimol/B2: 2.27784  Sterimol/B3: 2.97731
  Sterimol/B4: 7.36301  Sterimol/L: 16.3139 
 
 Surface and Volume Properties
  Accessible surface: 541.263  Positive charged surface: 270.386  Negative charged surface: 270.877  Volume: 299.625
  Hydrophobic surface: 447.593  Hydrophilic surface: 93.67
 
 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.