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PUBCHEM-ZINC05932742

 MMsINC code: MMs03450667
Type: Neutral
Formula: C12H13Cl2N3O4
SMILES:   Clc1cc(Cl)cc2n(C3OC(CO)C(O)C3O)c(nc12)N
InChI:   InChI=1/C12H13Cl2N3O4/c13-4-1-5(14)8-6(2-4)17(12(15)16-8)11-10(20)9(19)7(3-18)21-11/h1-2,7,9-11,18-20H,3H2,(H2,15,16)/t7-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=76.7205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.159 g/mol  logS: -3.05438  SlogP: 0.6323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999126  Sterimol/B1: 2.95727  Sterimol/B2: 3.58743  Sterimol/B3: 4.31822
  Sterimol/B4: 5.82505  Sterimol/L: 13.6373 
 
 Surface and Volume Properties
  Accessible surface: 509.542  Positive charged surface: 264.938  Negative charged surface: 244.604  Volume: 264.375
  Hydrophobic surface: 290.553  Hydrophilic surface: 218.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03450668
PUBCHEM-ZINC05932742