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PUBCHEM-ZINC05890399

 MMsINC code: MMs03431384
Type: Neutral
Formula: C15H19Cl2N3O3
SMILES:   Clc1cc2n(C3OC(C)C(O)C3O)c(nc2cc1Cl)NC(C)C
InChI:   InChI=1/C15H19Cl2N3O3/c1-6(2)18-15-19-10-4-8(16)9(17)5-11(10)20(15)14-13(22)12(21)7(3)23-14/h4-7,12-14,21-22H,1-3H3,(H,18,19)/t7-,12-,13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.241 g/mol  logS: -4.31413  SlogP: 2.898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162015  Sterimol/B1: 2.28149  Sterimol/B2: 2.5549  Sterimol/B3: 5.21413
  Sterimol/B4: 9.28648  Sterimol/L: 14.3008 
 
 Surface and Volume Properties
  Accessible surface: 569.429  Positive charged surface: 321.449  Negative charged surface: 247.98  Volume: 314.625
  Hydrophobic surface: 408.178  Hydrophilic surface: 161.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.