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PUBCHEM-ZINC06294384

 MMsINC code: MMs03662542
Type: Neutral
Formula: C18H14BrN3O
SMILES:   Brc1ccc(cc1)-c1n[nH]c-2c1\C(=N\OCC)\c1c-2cccc1
InChI:   InChI=1/C18H14BrN3O/c1-2-23-22-18-14-6-4-3-5-13(14)17-15(18)16(20-21-17)11-7-9-12(19)10-8-11/h3-10H,2H2,1H3,(H,20,21)/b22-18+

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Potential Energy
Epot(MMFF94)=104.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.234 g/mol  logS: -6.68374  SlogP: 4.6085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279174  Sterimol/B1: 2.45277  Sterimol/B2: 2.4629  Sterimol/B3: 3.04633
  Sterimol/B4: 10.3436  Sterimol/L: 15.7348 
 
 Surface and Volume Properties
  Accessible surface: 573.945  Positive charged surface: 293.64  Negative charged surface: 280.305  Volume: 312.125
  Hydrophobic surface: 466.946  Hydrophilic surface: 106.999
 
 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.