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NCID-ZINC04773913

 MMsINC code: MMs02403570
Type: Ionized
Formula: C20H22Br2N3O2-
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)/p-1/b24-23-/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.223 g/mol  logS: -6.43689  SlogP: 5.98692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156461  Sterimol/B1: 2.25378  Sterimol/B2: 4.14788  Sterimol/B3: 5.21779
  Sterimol/B4: 9.8825  Sterimol/L: 15.532 
 
 Surface and Volume Properties
  Accessible surface: 661.336  Positive charged surface: 297.798  Negative charged surface: 363.539  Volume: 405.75
  Hydrophobic surface: 405.712  Hydrophilic surface: 255.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02403569
NCID-ZINC04773913