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ASINEX-ZINC00066583

 MMsINC code: MMs00068169
Type: Neutral
Formula: C16H14BrN3
SMILES:   Brc1ccc(cc1)-c1nn(Cc2ccccc2)c(N)c1
InChI:   InChI=1/C16H14BrN3/c17-14-8-6-13(7-9-14)15-10-16(18)20(19-15)11-12-4-2-1-3-5-12/h1-10H,11,18H2

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Potential Energy
Epot(MMFF94)=72.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.213 g/mol  logS: -5.00054  SlogP: 4.2095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081757  Sterimol/B1: 2.21253  Sterimol/B2: 3.30174  Sterimol/B3: 5.20319
  Sterimol/B4: 6.61615  Sterimol/L: 15.8932 
 
 Surface and Volume Properties
  Accessible surface: 534.075  Positive charged surface: 255.18  Negative charged surface: 278.895  Volume: 286.125
  Hydrophobic surface: 462.436  Hydrophilic surface: 71.639
 
 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.