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ASINEX-ZINC01088915

 MMsINC code: MMs00228789
Type: Neutral
Formula: C13H9Br2N3O2
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)c2ccncc2)c1O
InChI:   InChI=1/C13H9Br2N3O2/c14-10-5-9(12(19)11(15)6-10)7-17-18-13(20)8-1-3-16-4-2-8/h1-7,19H,(H,18,20)/b17-7+

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Potential Energy
Epot(MMFF94)=82.5179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.042 g/mol  logS: -4.09884  SlogP: 3.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00140964  Sterimol/B1: 2.22775  Sterimol/B2: 2.2497  Sterimol/B3: 4.07177
  Sterimol/B4: 5.72075  Sterimol/L: 16.5432 
 
 Surface and Volume Properties
  Accessible surface: 535.927  Positive charged surface: 246.157  Negative charged surface: 289.77  Volume: 278.5
  Hydrophobic surface: 427.002  Hydrophilic surface: 108.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.