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PUBCHEM-ZINC05442316

 MMsINC code: MMs03270107
Type: Neutral
Formula: C17H14BrN3O3
SMILES:   Brc1cc(C(=O)N=Nc2c3c([nH]c2O)c(cc(c3)C)C)c(O)cc1
InChI:   InChI=1/C17H14BrN3O3/c1-8-5-9(2)14-12(6-8)15(17(24)19-14)20-21-16(23)11-7-10(18)3-4-13(11)22/h3-7,19,22,24H,1-2H3/b21-20+

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Potential Energy
Epot(MMFF94)=92.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.221 g/mol  logS: -5.21107  SlogP: 4.88254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00628404  Sterimol/B1: 2.23265  Sterimol/B2: 2.49843  Sterimol/B3: 2.51259
  Sterimol/B4: 8.2448  Sterimol/L: 16.5008 
 
 Surface and Volume Properties
  Accessible surface: 597.363  Positive charged surface: 285.926  Negative charged surface: 305.529  Volume: 314.625
  Hydrophobic surface: 462.162  Hydrophilic surface: 135.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.