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PUBCHEM-ZINC01100280

 MMsINC code: MMs02770088
Type: Neutral
Formula: C12H12BrN3
SMILES:   Brc1ccc(cc1)\C=N\c1c(n[nH]c1C)C
InChI:   InChI=1/C12H12BrN3/c1-8-12(9(2)16-15-8)14-7-10-3-5-11(13)6-4-10/h3-7H,1-2H3,(H,15,16)/b14-7+

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Potential Energy
Epot(MMFF94)=45.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.153 g/mol  logS: -3.46283  SlogP: 3.53964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116279  Sterimol/B1: 2.08656  Sterimol/B2: 3.62198  Sterimol/B3: 4.00275
  Sterimol/B4: 7.24608  Sterimol/L: 14.5633 
 
 Surface and Volume Properties
  Accessible surface: 478.422  Positive charged surface: 243.777  Negative charged surface: 234.645  Volume: 234.375
  Hydrophobic surface: 409.108  Hydrophilic surface: 69.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.