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IBS-ZINC04664414

 MMsINC code: MMs01888127
Type: Neutral
Formula: C20H18BrN3O2
SMILES:   Brc1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccccc1)CCC2
InChI:   InChI=1/C20H18BrN3O2/c21-14-9-7-13(8-10-14)17-16-18(23-12-4-11-22(17)23)20(26)24(19(16)25)15-5-2-1-3-6-15/h1-3,5-10,16-18H,4,11-12H2/t16-,17+,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.839 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: 0.138003  Sterimol/B1: 3.4774  Sterimol/B2: 4.30672  Sterimol/B3: 6.23762
  Sterimol/B4: 6.89176  Sterimol/L: 14.664 
 
 Surface and Volume Properties
  Accessible surface: 588.659  Positive charged surface: 299.628  Negative charged surface: 289.03  Volume: 342
  Hydrophobic surface: 527.235  Hydrophilic surface: 61.424
 
 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.