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PUBCHEM-ZINC01472686

 MMsINC code: MMs02811187
Type: Neutral
Formula: C19H16BrN3O2
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(nc3c2cc(cc3)C)C)c(O)cc1
InChI:   InChI=1/C19H16BrN3O2/c1-11-3-5-17-15(7-11)16(8-12(2)22-17)19(25)23-21-10-13-9-14(20)4-6-18(13)24/h3-10,24H,1-2H3,(H,23,25)/b21-10+

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Potential Energy
Epot(MMFF94)=112.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.26 g/mol  logS: -5.64244  SlogP: 4.08364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0051086  Sterimol/B1: 1.969  Sterimol/B2: 2.27367  Sterimol/B3: 2.51333
  Sterimol/B4: 9.81521  Sterimol/L: 18.3037 
 
 Surface and Volume Properties
  Accessible surface: 627.958  Positive charged surface: 328.812  Negative charged surface: 293.835  Volume: 337
  Hydrophobic surface: 516.616  Hydrophilic surface: 111.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.