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PUBCHEM-ZINC02802345

 MMsINC code: MMs02930798
Type: Neutral
Formula: C17H16BrN3O3
SMILES:   Brc1cnn(C(C(=O)Nc2cc3OC(=O)C=C(c3cc2)C)C)c1C
InChI:   InChI=1/C17H16BrN3O3/c1-9-6-16(22)24-15-7-12(4-5-13(9)15)20-17(23)11(3)21-10(2)14(18)8-19-21/h4-8,11H,1-3H3,(H,20,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=88.8911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.237 g/mol  logS: -5.15887  SlogP: 3.57152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058056  Sterimol/B1: 3.87802  Sterimol/B2: 3.98232  Sterimol/B3: 3.99687
  Sterimol/B4: 6.17298  Sterimol/L: 17.4116 
 
 Surface and Volume Properties
  Accessible surface: 590.243  Positive charged surface: 305.556  Negative charged surface: 284.687  Volume: 320.375
  Hydrophobic surface: 462.659  Hydrophilic surface: 127.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.