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CHEMSTAR-ZINC03153363

 MMsINC code: MMs01084471
Type: Neutral
Formula: C14H12BrN3O3
SMILES:   Brc1cc(cnc1)C(=O)N\N=C\c1c(cc(O)cc1O)C
InChI:   InChI=1/C14H12BrN3O3/c1-8-2-11(19)4-13(20)12(8)7-17-18-14(21)9-3-10(15)6-16-5-9/h2-7,19-20H,1H3,(H,18,21)/b17-7+

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Potential Energy
Epot(MMFF94)=98.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.172 g/mol  logS: -3.12042  SlogP: 2.32762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00487005  Sterimol/B1: 1.97794  Sterimol/B2: 2.14813  Sterimol/B3: 2.49606
  Sterimol/B4: 6.76346  Sterimol/L: 17.81 
 
 Surface and Volume Properties
  Accessible surface: 542.383  Positive charged surface: 301.364  Negative charged surface: 241.019  Volume: 275.25
  Hydrophobic surface: 374.844  Hydrophilic surface: 167.539
 
 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.