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ASINEX-ZINC00342670

 MMsINC code: MMs00121330
Type: Neutral
Formula: C17H15BrN2O
SMILES:   Brc1cc2NC(=O)/C(=N/c3cc(C)c(cc3)C)/c2cc1C
InChI:   InChI=1/C17H15BrN2O/c1-9-4-5-12(6-10(9)2)19-16-13-7-11(3)14(18)8-15(13)20-17(16)21/h4-8H,1-3H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=97.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.224 g/mol  logS: -6.15805  SlogP: 4.44726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117316  Sterimol/B1: 3.15868  Sterimol/B2: 4.48599  Sterimol/B3: 4.67155
  Sterimol/B4: 6.82241  Sterimol/L: 12.8932 
 
 Surface and Volume Properties
  Accessible surface: 521.036  Positive charged surface: 266.316  Negative charged surface: 254.719  Volume: 288.875
  Hydrophobic surface: 418.839  Hydrophilic surface: 102.197
 
 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.