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NCID-ZINC00401245

 MMsINC code: MMs02216379
Type: Neutral
Formula: C13H10BrNO
SMILES:   Brc1cc-2c(cc1N)C(O)c1c-2cccc1
InChI:   InChI=1/C13H10BrNO/c14-11-5-9-7-3-1-2-4-8(7)13(16)10(9)6-12(11)15/h1-6,13,16H,15H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=69.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.133 g/mol  logS: -4.51595  SlogP: 3.1889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154653  Sterimol/B1: 2.59988  Sterimol/B2: 2.71212  Sterimol/B3: 3.43914
  Sterimol/B4: 5.83349  Sterimol/L: 12.8037 
 
 Surface and Volume Properties
  Accessible surface: 428.344  Positive charged surface: 195.472  Negative charged surface: 221.469  Volume: 221.75
  Hydrophobic surface: 335.229  Hydrophilic surface: 93.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.