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ASINEX-ZINC04832808

 MMsINC code: MMs00375772
Type: Neutral
Formula: C14H10BrNO3
SMILES:   Brc1cc2c(N(C(=O)\C=C\C=C\C)C(=O)C2=O)cc1
InChI:   InChI=1/C14H10BrNO3/c1-2-3-4-5-12(17)16-11-7-6-9(15)8-10(11)13(18)14(16)19/h2-8H,1H3/b3-2+,5-4+

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Potential Energy
Epot(MMFF94)=64.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.142 g/mol  logS: -5.37178  SlogP: 2.6373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00396557  Sterimol/B1: 2.36732  Sterimol/B2: 2.38078  Sterimol/B3: 4.1822
  Sterimol/B4: 5.06487  Sterimol/L: 17.5944 
 
 Surface and Volume Properties
  Accessible surface: 507.996  Positive charged surface: 210.145  Negative charged surface: 297.851  Volume: 254.25
  Hydrophobic surface: 374.916  Hydrophilic surface: 133.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.