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PUBCHEM-ZINC02794735

 MMsINC code: MMs02928434
Type: Ionized
Formula: C14H12BrClN3O3-
SMILES:   Brc1cn(nc1)CC(C(=O)Nc1cc(ccc1Cl)C(=O)[O-])C
InChI:   InChI=1/C14H13BrClN3O3/c1-8(6-19-7-10(15)5-17-19)13(20)18-12-4-9(14(21)22)2-3-11(12)16/h2-5,7-8H,6H2,1H3,(H,18,20)(H,21,22)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.625 g/mol  logS: -3.84958  SlogP: 2.2037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437448  Sterimol/B1: 2.17554  Sterimol/B2: 4.6927  Sterimol/B3: 4.75527
  Sterimol/B4: 5.56161  Sterimol/L: 18.0635 
 
 Surface and Volume Properties
  Accessible surface: 562.754  Positive charged surface: 228.872  Negative charged surface: 333.882  Volume: 296.75
  Hydrophobic surface: 401.226  Hydrophilic surface: 161.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02928433
PUBCHEM-ZINC02794735