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ASINEX-ZINC00261470

 MMsINC code: MMs00101941
Type: Neutral
Formula: C15H14BrN3O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(nc2)C)c(OC)cc1
InChI:   InChI=1/C15H14BrN3O2/c1-10-3-4-11(8-17-10)15(20)19-18-9-12-7-13(16)5-6-14(12)21-2/h3-9H,1-2H3,(H,19,20)/b18-9+

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Potential Energy
Epot(MMFF94)=98.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.2 g/mol  logS: -3.73417  SlogP: 2.92502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0045127  Sterimol/B1: 2.37196  Sterimol/B2: 2.51241  Sterimol/B3: 4.70229
  Sterimol/B4: 5.59103  Sterimol/L: 17.8335 
 
 Surface and Volume Properties
  Accessible surface: 567.915  Positive charged surface: 334.993  Negative charged surface: 232.922  Volume: 289.5
  Hydrophobic surface: 485.061  Hydrophilic surface: 82.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.