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IFLAB-ZINC04106444

 MMsINC code: MMs02016412
Type: Neutral
Formula: C13H11BrN6O2
SMILES:   Brc1cc(cc(OC)c1O)\C=N\Nc1ncnc2[nH]cnc12
InChI:   InChI=1/C13H11BrN6O2/c1-22-9-3-7(2-8(14)11(9)21)4-19-20-13-10-12(16-5-15-10)17-6-18-13/h2-6,21H,1H3,(H2,15,16,17,18,20)/b19-4+

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Potential Energy
Epot(MMFF94)=89.6741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.175 g/mol  logS: -4.18405  SlogP: 2.2756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00365782  Sterimol/B1: 2.00097  Sterimol/B2: 2.36558  Sterimol/B3: 2.38447
  Sterimol/B4: 8.33502  Sterimol/L: 16.4315 
 
 Surface and Volume Properties
  Accessible surface: 562.598  Positive charged surface: 381.226  Negative charged surface: 181.372  Volume: 280
  Hydrophobic surface: 348.585  Hydrophilic surface: 214.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.