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NCID-ZINC01727995

 MMsINC code: MMs02351458
Type: Neutral
Formula: C15H13BrN2O
SMILES:   Brc1cc2c3c(cccc3)c(nc2cc1)NCCO
InChI:   InChI=1/C15H13BrN2O/c16-10-5-6-14-13(9-10)11-3-1-2-4-12(11)15(18-14)17-7-8-19/h1-6,9,19H,7-8H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=71.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.186 g/mol  logS: -4.84687  SlogP: 3.5547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174251  Sterimol/B1: 2.51424  Sterimol/B2: 2.52601  Sterimol/B3: 2.80885
  Sterimol/B4: 8.73135  Sterimol/L: 15.0272 
 
 Surface and Volume Properties
  Accessible surface: 506.944  Positive charged surface: 258.93  Negative charged surface: 231.407  Volume: 266.5
  Hydrophobic surface: 424.717  Hydrophilic surface: 82.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.