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PUBCHEM-ZINC00566745

 MMsINC code: MMs02705124
Type: Neutral
Formula: C13H10BrN3O2
SMILES:   Brc1cc(ccc1O)\C=N\NC(=O)c1ncccc1
InChI:   InChI=1/C13H10BrN3O2/c14-10-7-9(4-5-12(10)18)8-16-17-13(19)11-3-1-2-6-15-11/h1-8,18H,(H,17,19)/b16-8+

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Potential Energy
Epot(MMFF94)=82.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.146 g/mol  logS: -3.16137  SlogP: 2.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00121052  Sterimol/B1: 2.11615  Sterimol/B2: 2.30974  Sterimol/B3: 4.31997
  Sterimol/B4: 4.88592  Sterimol/L: 16.9866 
 
 Surface and Volume Properties
  Accessible surface: 517.006  Positive charged surface: 269.358  Negative charged surface: 247.648  Volume: 255.375
  Hydrophobic surface: 380.927  Hydrophilic surface: 136.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.