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PUBCHEM-ZINC05420586

 MMsINC code: MMs03263903
Type: Neutral
Formula: C14H9BrN2O4
SMILES:   Brc1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(N)ccc1O
InChI:   InChI=1/C14H9BrN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2

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Potential Energy
Epot(MMFF94)=108.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.14 g/mol  logS: -3.69325  SlogP: 1.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00795877  Sterimol/B1: 2.12134  Sterimol/B2: 2.22176  Sterimol/B3: 4.86715
  Sterimol/B4: 4.96408  Sterimol/L: 13.9561 
 
 Surface and Volume Properties
  Accessible surface: 466.768  Positive charged surface: 257.756  Negative charged surface: 209.012  Volume: 254.75
  Hydrophobic surface: 250.22  Hydrophilic surface: 216.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.