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PUBCHEM-ZINC05835266

 MMsINC code: MMs03407689
Type: Neutral
Formula: C15H19Cl2N3O3
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3)c(nc2cc1Cl)NC(C)C
InChI:   InChI=1/C15H19Cl2N3O3/c1-7(2)18-15-19-10-3-8(16)9(17)4-11(10)20(15)14-5-12(22)13(6-21)23-14/h3-4,7,12-14,21-22H,5-6H2,1-2H3,(H,18,19)/t12-,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=55.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.241 g/mol  logS: -4.18869  SlogP: 2.8996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149598  Sterimol/B1: 2.45299  Sterimol/B2: 2.98917  Sterimol/B3: 5.35343
  Sterimol/B4: 8.4043  Sterimol/L: 14.7083 
 
 Surface and Volume Properties
  Accessible surface: 579.469  Positive charged surface: 320.581  Negative charged surface: 258.888  Volume: 316.375
  Hydrophobic surface: 407.54  Hydrophilic surface: 171.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.