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ASINEX-ZINC00847894

 MMsINC code: MMs00191062
Type: Neutral
Formula: C15H14BrN3O3
SMILES:   Brc1cc(cc(OCC)c1O)\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C15H14BrN3O3/c1-2-22-13-7-10(6-12(16)14(13)20)8-18-19-15(21)11-4-3-5-17-9-11/h3-9,20H,2H2,1H3,(H,19,21)/b18-8+

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Potential Energy
Epot(MMFF94)=97.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.199 g/mol  logS: -3.38604  SlogP: 2.7123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00482692  Sterimol/B1: 2.37892  Sterimol/B2: 2.38449  Sterimol/B3: 2.57139
  Sterimol/B4: 8.94407  Sterimol/L: 17.7753 
 
 Surface and Volume Properties
  Accessible surface: 588.486  Positive charged surface: 347.584  Negative charged surface: 240.902  Volume: 295.5
  Hydrophobic surface: 428.21  Hydrophilic surface: 160.276
 
 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: no related molecules available.