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NANOSIN-ZINC00247918

 MMsINC code: MMs02191493
Type: Neutral
Formula: C15H12BrNO2
SMILES:   Brc1cc(\C=N\c2ccc(cc2)C(=O)C)c(O)cc1
InChI:   InChI=1/C15H12BrNO2/c1-10(18)11-2-5-14(6-3-11)17-9-12-8-13(16)4-7-15(12)19/h2-9,19H,1H3/b17-9+

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Potential Energy
Epot(MMFF94)=67.7205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.17 g/mol  logS: -4.35033  SlogP: 4.1079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212122  Sterimol/B1: 2.54502  Sterimol/B2: 3.30047  Sterimol/B3: 3.92355
  Sterimol/B4: 4.95651  Sterimol/L: 16.4767 
 
 Surface and Volume Properties
  Accessible surface: 515.589  Positive charged surface: 244.549  Negative charged surface: 271.04  Volume: 265.625
  Hydrophobic surface: 425.189  Hydrophilic surface: 90.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.