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PUBCHEM-ZINC00505343

 MMsINC code: MMs02694832
Type: Neutral
Formula: C14H10BrN3O
SMILES:   Brc1cc(ccc1)-c1nc([nH]n1)-c1ccc(O)cc1
InChI:   InChI=1/C14H10BrN3O/c15-11-3-1-2-10(8-11)14-16-13(17-18-14)9-4-6-12(19)7-5-9/h1-8,19H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=54.2967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.158 g/mol  logS: -6.08314  SlogP: 3.6068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00149614  Sterimol/B1: 2.10152  Sterimol/B2: 2.24655  Sterimol/B3: 3.43859
  Sterimol/B4: 6.28618  Sterimol/L: 15.7734 
 
 Surface and Volume Properties
  Accessible surface: 497.697  Positive charged surface: 230.912  Negative charged surface: 266.784  Volume: 254.625
  Hydrophobic surface: 387.636  Hydrophilic surface: 110.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.