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OAKWOOD-ZINC04294367

 MMsINC code: MMs02551955
Type: Ionized
Formula: C12H10Br2N3O2-
SMILES:   Brc1cc(Br)cc2c1ncnc2NCCCC(=O)[O-]
InChI:   InChI=1/C12H11Br2N3O2/c13-7-4-8-11(9(14)5-7)16-6-17-12(8)15-3-1-2-10(18)19/h4-6H,1-3H2,(H,18,19)(H,15,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.039 g/mol  logS: -4.7629  SlogP: 2.0968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131483  Sterimol/B1: 2.37225  Sterimol/B2: 2.38024  Sterimol/B3: 4.54964
  Sterimol/B4: 6.64241  Sterimol/L: 16.4419 
 
 Surface and Volume Properties
  Accessible surface: 524.47  Positive charged surface: 223.161  Negative charged surface: 295.773  Volume: 270
  Hydrophobic surface: 353.138  Hydrophilic surface: 171.332
 
 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:


MMs02551954
OAKWOOD-ZINC04294367