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NCID-ZINC04773910

 MMsINC code: MMs02403567
Type: Neutral
Formula: C20H23Br2N3O2
SMILES:   BrC(CN(CC(Br)C)c1cc(C)c(N=Nc2ccccc2C(O)=O)cc1)C
InChI:   InChI=1/C20H23Br2N3O2/c1-13-10-16(25(11-14(2)21)12-15(3)22)8-9-18(13)23-24-19-7-5-4-6-17(19)20(26)27/h4-10,14-15H,11-12H2,1-3H3,(H,26,27)/b24-23-/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.231 g/mol  logS: -6.17644  SlogP: 7.32162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169562  Sterimol/B1: 2.00745  Sterimol/B2: 3.16071  Sterimol/B3: 6.32233
  Sterimol/B4: 9.77444  Sterimol/L: 15.8 
 
 Surface and Volume Properties
  Accessible surface: 626.285  Positive charged surface: 340.459  Negative charged surface: 285.827  Volume: 392.5
  Hydrophobic surface: 387.749  Hydrophilic surface: 238.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02403568
NCID-ZINC04773910