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PUBCHEM-ZINC05932796

 MMsINC code: MMs03450737
Type: Neutral
Formula: C15H17Cl2N3O4
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3O)c(nc2cc1Cl)NC1CC1
InChI:   InChI=1/C15H17Cl2N3O4/c16-7-3-9-10(4-8(7)17)20(15(19-9)18-6-1-2-6)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,1-2,5H2,(H,18,19)/t11-,12+,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=105.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.224 g/mol  logS: -3.68234  SlogP: 1.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717698  Sterimol/B1: 2.91381  Sterimol/B2: 3.83313  Sterimol/B3: 3.88902
  Sterimol/B4: 9.04471  Sterimol/L: 14.2104 
 
 Surface and Volume Properties
  Accessible surface: 559.903  Positive charged surface: 317.466  Negative charged surface: 242.437  Volume: 310.25
  Hydrophobic surface: 355.783  Hydrophilic surface: 204.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03450738
PUBCHEM-ZINC05932796