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ASINEX-ZINC00845863

 MMsINC code: MMs00189974
Type: Neutral
Formula: C16H14BrN3O2
SMILES:   Brc1ccccc1C(=O)N1N=C(CC1(O)c1cccnc1)C
InChI:   InChI=1/C16H14BrN3O2/c1-11-9-16(22,12-5-4-8-18-10-12)20(19-11)15(21)13-6-2-3-7-14(13)17/h2-8,10,22H,9H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=105.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.211 g/mol  logS: -3.45475  SlogP: 3.2227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160079  Sterimol/B1: 2.19171  Sterimol/B2: 3.76771  Sterimol/B3: 4.63539
  Sterimol/B4: 9.42635  Sterimol/L: 13.4739 
 
 Surface and Volume Properties
  Accessible surface: 530.624  Positive charged surface: 294.876  Negative charged surface: 235.748  Volume: 292.125
  Hydrophobic surface: 468.694  Hydrophilic surface: 61.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.