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PUBCHEM-ZINC05357270

 MMsINC code: MMs03247427
Type: Neutral
Formula: C15H14BrN3O3
SMILES:   Brc1cc(cc(OC)c1OC)\C=N\NC(=O)c1ccncc1
InChI:   InChI=1/C15H14BrN3O3/c1-21-13-8-10(7-12(16)14(13)22-2)9-18-19-15(20)11-3-5-17-6-4-11/h3-9H,1-2H3,(H,19,20)/b18-9+

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Potential Energy
Epot(MMFF94)=102.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.199 g/mol  logS: -3.47116  SlogP: 2.6252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00992346  Sterimol/B1: 2.08784  Sterimol/B2: 2.69087  Sterimol/B3: 2.92404
  Sterimol/B4: 8.56  Sterimol/L: 17.8605 
 
 Surface and Volume Properties
  Accessible surface: 582.01  Positive charged surface: 378.645  Negative charged surface: 203.366  Volume: 299.5
  Hydrophobic surface: 475.596  Hydrophilic surface: 106.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.