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PUBCHEM-ZINC05932742

 MMsINC code: MMs03450668
Type: Ionized
Formula: C12H12Cl2N3O4-
SMILES:   Clc1cc(Cl)cc2n(C3OC(CO)C(O)C3[O-])c(nc12)N
InChI:   InChI=1/C12H12Cl2N3O4/c13-4-1-5(14)8-6(2-4)17(12(15)16-8)11-10(20)9(19)7(3-18)21-11/h1-2,7,9-11,18-19H,3H2,(H2,15,16)/q-1/t7-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=48.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.151 g/mol  logS: -3.1259  SlogP: 1.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620273  Sterimol/B1: 2.57023  Sterimol/B2: 3.59722  Sterimol/B3: 3.82609
  Sterimol/B4: 5.99924  Sterimol/L: 13.5374 
 
 Surface and Volume Properties
  Accessible surface: 486.574  Positive charged surface: 222.826  Negative charged surface: 263.748  Volume: 260.625
  Hydrophobic surface: 306.767  Hydrophilic surface: 179.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03450667
PUBCHEM-ZINC05932742