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NCID-ZINC01566822

 MMsINC code: MMs02228007
Type: Neutral
Formula: C16H10BrNO2
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\C(=O)c2ccccc2)cc1
InChI:   InChI=1/C16H10BrNO2/c17-11-6-7-14-12(8-11)13(16(20)18-14)9-15(19)10-4-2-1-3-5-10/h1-9H,(H,18,20)/b13-9-

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Potential Energy
Epot(MMFF94)=91.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.165 g/mol  logS: -5.41442  SlogP: 3.6675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000905146  Sterimol/B1: 2.18374  Sterimol/B2: 2.37659  Sterimol/B3: 4.9787
  Sterimol/B4: 5.52737  Sterimol/L: 15.2784 
 
 Surface and Volume Properties
  Accessible surface: 501.325  Positive charged surface: 216.06  Negative charged surface: 285.265  Volume: 266.75
  Hydrophobic surface: 409.678  Hydrophilic surface: 91.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.