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PUBCHEM-ZINC05932794

 MMsINC code: MMs03450734
Type: Neutral
Formula: C15H17Cl2N3O3
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3)c(nc2cc1Cl)NC1CC1
InChI:   InChI=1/C15H17Cl2N3O3/c16-8-3-10-11(4-9(8)17)20(15(19-10)18-7-1-2-7)14-5-12(22)13(6-21)23-14/h3-4,7,12-14,21-22H,1-2,5-6H2,(H,18,19)/t12-,13+,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.225 g/mol  logS: -4.08665  SlogP: 2.6536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12521  Sterimol/B1: 3.74326  Sterimol/B2: 4.2413  Sterimol/B3: 4.31072
  Sterimol/B4: 8.66269  Sterimol/L: 13.5181 
 
 Surface and Volume Properties
  Accessible surface: 584.139  Positive charged surface: 324.926  Negative charged surface: 259.213  Volume: 309.875
  Hydrophobic surface: 393.368  Hydrophilic surface: 190.771
 
 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.