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NCID-ZINC05722777

 MMsINC code: MMs02489594
Type: Neutral
Formula: C11H8BrNO2
SMILES:   Brc1cc(ccc1)\C=C/1\N=C(OC\1=O)C
InChI:   InChI=1/C11H8BrNO2/c1-7-13-10(11(14)15-7)6-8-3-2-4-9(12)5-8/h2-6H,1H3/b10-6-

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Potential Energy
Epot(MMFF94)=54.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.094 g/mol  logS: -4.38686  SlogP: 2.7652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890889  Sterimol/B1: 2.22615  Sterimol/B2: 2.51477  Sterimol/B3: 2.88219
  Sterimol/B4: 6.32108  Sterimol/L: 13.7694 
 
 Surface and Volume Properties
  Accessible surface: 431.817  Positive charged surface: 184.333  Negative charged surface: 247.484  Volume: 205.25
  Hydrophobic surface: 344.941  Hydrophilic surface: 86.876
 
 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.