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CHEMSTAR-ZINC01261064

 MMsINC code: MMs01078099
Type: Neutral
Formula: C17H14BrN3O2
SMILES:   Brc1cc2c([nH]c(C(=O)NNC(=O)C)c2-c2ccccc2)cc1
InChI:   InChI=1/C17H14BrN3O2/c1-10(22)20-21-17(23)16-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-16/h2-9,19H,1H3,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=67.1224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.222 g/mol  logS: -5.78245  SlogP: 3.3783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495163  Sterimol/B1: 3.24597  Sterimol/B2: 3.56567  Sterimol/B3: 5.60928
  Sterimol/B4: 7.04387  Sterimol/L: 16.7723 
 
 Surface and Volume Properties
  Accessible surface: 579.526  Positive charged surface: 272.391  Negative charged surface: 302.707  Volume: 307.5
  Hydrophobic surface: 458.451  Hydrophilic surface: 121.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.