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PUBCHEM-ZINC00513579

 MMsINC code: MMs02697249
Type: Neutral
Formula: C14H12BrN3
SMILES:   Brc1ccc(Nc2nc3c(n2C)cccc3)cc1
InChI:   InChI=1/C14H12BrN3/c1-18-13-5-3-2-4-12(13)17-14(18)16-11-8-6-10(15)7-9-11/h2-9H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=48.4678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.175 g/mol  logS: -5.01104  SlogP: 4.4386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245501  Sterimol/B1: 2.04086  Sterimol/B2: 2.5504  Sterimol/B3: 2.88626
  Sterimol/B4: 7.23733  Sterimol/L: 15.3292 
 
 Surface and Volume Properties
  Accessible surface: 487.633  Positive charged surface: 251.179  Negative charged surface: 236.454  Volume: 253.875
  Hydrophobic surface: 454.52  Hydrophilic surface: 33.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.