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PUBCHEM-ZINC05932798

 MMsINC code: MMs03450740
Type: Neutral
Formula: C17H21Cl2N3O3
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3)c(nc2cc1Cl)NC1CCCC1
InChI:   InChI=1/C17H21Cl2N3O3/c18-10-5-12-13(6-11(10)19)22(16-7-14(24)15(8-23)25-16)17(21-12)20-9-3-1-2-4-9/h5-6,9,14-16,23-24H,1-4,7-8H2,(H,20,21)/t14-,15+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=61.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.279 g/mol  logS: -4.49019  SlogP: 3.4338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122654  Sterimol/B1: 3.66805  Sterimol/B2: 4.05264  Sterimol/B3: 4.48604
  Sterimol/B4: 9.09555  Sterimol/L: 14.1475 
 
 Surface and Volume Properties
  Accessible surface: 621.537  Positive charged surface: 371.814  Negative charged surface: 249.724  Volume: 338.25
  Hydrophobic surface: 483.953  Hydrophilic surface: 137.584
 
 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.