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PUBCHEM-ZINC03676627

 MMsINC code: MMs03038910
Type: Neutral
Formula: C11H11BrIN3O
SMILES:   Ic1c([nH]nc1N)-c1ccc(OCC)cc1Br
InChI:   InChI=1/C11H11BrIN3O/c1-2-17-6-3-4-7(8(12)5-6)10-9(13)11(14)16-15-10/h3-5H,2H2,1H3,(H3,14,15,16)

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Potential Energy
Epot(MMFF94)=45.1382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.037 g/mol  logS: -4.70774  SlogP: 3.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444341  Sterimol/B1: 3.53531  Sterimol/B2: 4.02031  Sterimol/B3: 4.03798
  Sterimol/B4: 4.27199  Sterimol/L: 15.3427 
 
 Surface and Volume Properties
  Accessible surface: 487.829  Positive charged surface: 244.64  Negative charged surface: 243.189  Volume: 254.75
  Hydrophobic surface: 332.557  Hydrophilic surface: 155.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.