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PUBCHEM-ZINC01000840

 MMsINC code: MMs02753551
Type: Neutral
Formula: C10H5BrF2IN3O
SMILES:   Ic1c[nH]nc1C(=O)Nc1c(F)cc(F)cc1Br
InChI:   InChI=1/C10H5BrF2IN3O/c11-5-1-4(12)2-6(13)8(5)16-10(18)9-7(14)3-15-17-9/h1-3H,(H,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=64.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.974 g/mol  logS: -4.6157  SlogP: 3.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874684  Sterimol/B1: 2.57801  Sterimol/B2: 2.7423  Sterimol/B3: 5.42762
  Sterimol/B4: 6.07442  Sterimol/L: 13.9294 
 
 Surface and Volume Properties
  Accessible surface: 475.469  Positive charged surface: 150.007  Negative charged surface: 325.462  Volume: 239.75
  Hydrophobic surface: 361.655  Hydrophilic surface: 113.814
 
 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.