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ASINEX-ZINC00298405

 MMsINC code: MMs00112820
Type: Neutral
Formula: C15H12BrN3O2
SMILES:   Brc1cc(\C=N\c2cc3c([nH]nc3)cc2)c(O)c(OC)c1
InChI:   InChI=1/C15H12BrN3O2/c1-21-14-6-11(16)4-10(15(14)20)7-17-12-2-3-13-9(5-12)8-18-19-13/h2-8,20H,1H3,(H,18,19)/b17-7+

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Potential Energy
Epot(MMFF94)=83.2003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.184 g/mol  logS: -4.37116  SlogP: 3.7902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283874  Sterimol/B1: 2.4806  Sterimol/B2: 2.57129  Sterimol/B3: 3.5627
  Sterimol/B4: 7.16615  Sterimol/L: 15.9063 
 
 Surface and Volume Properties
  Accessible surface: 543.439  Positive charged surface: 317.923  Negative charged surface: 219.03  Volume: 280.5
  Hydrophobic surface: 426.753  Hydrophilic surface: 116.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.