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PUBCHEM-ZINC05932925

 MMsINC code: MMs03450868
Type: Ionized
Formula: C12H10BrCl2N2O4-
SMILES:   Brc1nc2c(n1C1OC(CO)C(O)C1[O-])ccc(Cl)c2Cl
InChI:   InChI=1/C12H10BrCl2N2O4/c13-12-16-8-5(2-1-4(14)7(8)15)17(12)11-10(20)9(19)6(3-18)21-11/h1-2,6,9-11,18-19H,3H2/q-1/t6-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=61.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.032 g/mol  logS: -4.49541  SlogP: 2.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700398  Sterimol/B1: 2.64168  Sterimol/B2: 3.1552  Sterimol/B3: 4.06678
  Sterimol/B4: 6.27645  Sterimol/L: 14.7434 
 
 Surface and Volume Properties
  Accessible surface: 492.895  Positive charged surface: 177.801  Negative charged surface: 315.094  Volume: 276.875
  Hydrophobic surface: 361.378  Hydrophilic surface: 131.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03450867
PUBCHEM-ZINC05932925