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PUBCHEM-ZINC05835253

 MMsINC code: MMs03407683
Type: Neutral
Formula: C14H17Cl2N3O3
SMILES:   Clc1cc2n(C3OCC(O)C3O)c(nc2cc1Cl)NC(C)C
InChI:   InChI=1/C14H17Cl2N3O3/c1-6(2)17-14-18-9-3-7(15)8(16)4-10(9)19(14)13-12(21)11(20)5-22-13/h3-4,6,11-13,20-21H,5H2,1-2H3,(H,17,18)/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=65.1066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.214 g/mol  logS: -3.98692  SlogP: 2.5095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134128  Sterimol/B1: 2.37543  Sterimol/B2: 2.49877  Sterimol/B3: 4.67918
  Sterimol/B4: 8.71792  Sterimol/L: 13.5997 
 
 Surface and Volume Properties
  Accessible surface: 550.565  Positive charged surface: 309.93  Negative charged surface: 240.635  Volume: 296.375
  Hydrophobic surface: 391.776  Hydrophilic surface: 158.789
 
 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


MMs03407684
PUBCHEM-ZINC05835253