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ASINEX-ZINC00176634

 MMsINC code: MMs00085151
Type: Neutral
Formula: C17H12BrNO2
SMILES:   Brc1ccccc1\C=C\1/N=C(OC/1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H12BrNO2/c1-11-6-8-12(9-7-11)16-19-15(17(20)21-16)10-13-4-2-3-5-14(13)18/h2-10H,1H3/b15-10+

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Potential Energy
Epot(MMFF94)=85.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.192 g/mol  logS: -6.62132  SlogP: 4.10202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175754  Sterimol/B1: 2.78546  Sterimol/B2: 3.40607  Sterimol/B3: 3.82419
  Sterimol/B4: 5.03643  Sterimol/L: 17.2124 
 
 Surface and Volume Properties
  Accessible surface: 538.688  Positive charged surface: 256.814  Negative charged surface: 281.875  Volume: 284.625
  Hydrophobic surface: 471.246  Hydrophilic surface: 67.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.