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IBS-ZINC04547377

 MMsINC code: MMs01886776
Type: Neutral
Formula: C20H18BrN3O2
SMILES:   Brc1ccccc1N1C(=O)C2C(N3N(CCC3)C2c2ccccc2)C1=O
InChI:   InChI=1/C20H18BrN3O2/c21-14-9-4-5-10-15(14)24-19(25)16-17(13-7-2-1-3-8-13)22-11-6-12-23(22)18(16)20(24)26/h1-5,7-10,16-18H,6,11-12H2/t16-,17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.287 g/mol  logS: -4.56517  SlogP: 3.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148419  Sterimol/B1: 2.24119  Sterimol/B2: 4.10653  Sterimol/B3: 4.32104
  Sterimol/B4: 7.39929  Sterimol/L: 15.2001 
 
 Surface and Volume Properties
  Accessible surface: 561.533  Positive charged surface: 294.524  Negative charged surface: 267.009  Volume: 339.625
  Hydrophobic surface: 482.063  Hydrophilic surface: 79.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.