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PUBCHEM-ZINC05579990

 MMsINC code: MMs03313130
Type: Neutral
Formula: C15H10BrN3
SMILES:   Brc1ccc(N=Nc2nc3c(cc2)cccc3)cc1
InChI:   InChI=1/C15H10BrN3/c16-12-6-8-13(9-7-12)18-19-15-10-5-11-3-1-2-4-14(11)17-15/h1-10H/b19-18+

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Potential Energy
Epot(MMFF94)=65.9491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.17 g/mol  logS: -5.26787  SlogP: 5.4127  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.06554e-07  Sterimol/B1: 2.16593  Sterimol/B2: 2.16607  Sterimol/B3: 3.61049
  Sterimol/B4: 5.02189  Sterimol/L: 17.5164 
 
 Surface and Volume Properties
  Accessible surface: 517.801  Positive charged surface: 218.815  Negative charged surface: 293.45  Volume: 258.875
  Hydrophobic surface: 491.355  Hydrophilic surface: 26.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.