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PUBCHEM-ZINC02794736

 MMsINC code: MMs02928436
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-/m1/s1

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Potential Energy
Epot(MMFF94)=34.8024 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: 0.0636948  Sterimol/B1: 2.34148  Sterimol/B2: 4.42134  Sterimol/B3: 5.75078
  Sterimol/B4: 6.08379  Sterimol/L: 17.3788 
 
 Surface and Volume Properties
  Accessible surface: 571.252  Positive charged surface: 231.675  Negative charged surface: 339.577  Volume: 299.375
  Hydrophobic surface: 406.868  Hydrophilic surface: 164.384
 
 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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MMs02928435
PUBCHEM-ZINC02794736