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PUBCHEM-ZINC01105924

 MMsINC code: MMs02771270
Type: Ionized
Formula: C13H7Br2N2O3-
SMILES:   Brc1c(Br)ccnc1NC(=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C13H8Br2N2O3/c14-9-5-6-16-11(10(9)15)17-12(18)7-3-1-2-4-8(7)13(19)20/h1-6H,(H,19,20)(H,16,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.018 g/mol  logS: -4.81862  SlogP: 2.2224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314951  Sterimol/B1: 2.63373  Sterimol/B2: 3.09147  Sterimol/B3: 3.86359
  Sterimol/B4: 5.99112  Sterimol/L: 14.9528 
 
 Surface and Volume Properties
  Accessible surface: 496.616  Positive charged surface: 195.735  Negative charged surface: 300.881  Volume: 270.375
  Hydrophobic surface: 389.807  Hydrophilic surface: 106.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02771269
PUBCHEM-ZINC01105924