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ASINEX-ZINC00863199

 MMsINC code: MMs00198319
Type: Neutral
Formula: C14H12BrN3O3
SMILES:   Brc1cc(cc(OC)c1O)\C=N\NC(=O)c1ccncc1
InChI:   InChI=1/C14H12BrN3O3/c1-21-12-7-9(6-11(15)13(12)19)8-17-18-14(20)10-2-4-16-5-3-10/h2-8,19H,1H3,(H,18,20)/b17-8+

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Potential Energy
Epot(MMFF94)=93.2952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.172 g/mol  logS: -3.05883  SlogP: 2.3222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0035515  Sterimol/B1: 2.02923  Sterimol/B2: 2.36654  Sterimol/B3: 2.38354
  Sterimol/B4: 8.501  Sterimol/L: 16.4912 
 
 Surface and Volume Properties
  Accessible surface: 558.749  Positive charged surface: 340.419  Negative charged surface: 218.329  Volume: 279.75
  Hydrophobic surface: 417.064  Hydrophilic surface: 141.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00198320
ASINEX-ZINC00863199