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PUBCHEM-ZINC06080008

 MMsINC code: MMs03532604
Type: Neutral
Formula: C14H12BrN3O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2N)c(O)cc1O
InChI:   InChI=1/C14H12BrN3O3/c15-10-5-8(12(19)6-13(10)20)7-17-18-14(21)9-3-1-2-4-11(9)16/h1-7,19-20H,16H2,(H,18,21)/b17-7+

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Potential Energy
Epot(MMFF94)=106.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.172 g/mol  logS: -3.62552  SlogP: 2.2064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00309596  Sterimol/B1: 2.21825  Sterimol/B2: 2.28106  Sterimol/B3: 2.6868
  Sterimol/B4: 6.01699  Sterimol/L: 17.1641 
 
 Surface and Volume Properties
  Accessible surface: 538.575  Positive charged surface: 285.412  Negative charged surface: 253.163  Volume: 274
  Hydrophobic surface: 347.747  Hydrophilic surface: 190.828
 
 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.