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MAYBRIDGE-ZINC03129072

 MMsINC code: MMs02161061
Type: Neutral
Formula: C17H11BrN2O3
SMILES:   Brc1ccc(NC(=O)C=2C(=O)C(=O)NC=2c2ccccc2)cc1
InChI:   InChI=1/C17H11BrN2O3/c18-11-6-8-12(9-7-11)19-16(22)13-14(20-17(23)15(13)21)10-4-2-1-3-5-10/h1-9H,(H,19,22)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=84.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.19 g/mol  logS: -5.67898  SlogP: 2.4978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0521054  Sterimol/B1: 2.51368  Sterimol/B2: 3.06313  Sterimol/B3: 3.18617
  Sterimol/B4: 9.13789  Sterimol/L: 14.9154 
 
 Surface and Volume Properties
  Accessible surface: 548.714  Positive charged surface: 246.293  Negative charged surface: 302.421  Volume: 296.25
  Hydrophobic surface: 408.973  Hydrophilic surface: 139.741
 
 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.