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IFLAB-ZINC00951928

 MMsINC code: MMs01981913
Type: Neutral
Formula: C14H9Br2N3
SMILES:   Brc1ccc(Nc2ncnc3c2cc(Br)cc3)cc1
InChI:   InChI=1/C14H9Br2N3/c15-9-1-4-11(5-2-9)19-14-12-7-10(16)3-6-13(12)17-8-18-14/h1-8H,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=60.2144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.055 g/mol  logS: -6.24678  SlogP: 4.8984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215142  Sterimol/B1: 2.14294  Sterimol/B2: 3.19189  Sterimol/B3: 4.27117
  Sterimol/B4: 6.03569  Sterimol/L: 15.6914 
 
 Surface and Volume Properties
  Accessible surface: 511.912  Positive charged surface: 198.198  Negative charged surface: 308.171  Volume: 273.125
  Hydrophobic surface: 439.86  Hydrophilic surface: 72.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.