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PUBCHEM-ZINC05932790

 MMsINC code: MMs03450728
Type: Ionized
Formula: C15H16Cl2N3O4-
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3[O-])c(nc2cc1Cl)NC1CC1
InChI:   InChI=1/C15H16Cl2N3O4/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/h3-4,6,11-14,21-22H,1-2,5H2,(H,18,19)/q-1/t11-,12-,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=53.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.216 g/mol  logS: -3.75386  SlogP: 2.0626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935393  Sterimol/B1: 3.26923  Sterimol/B2: 3.73682  Sterimol/B3: 4.65178
  Sterimol/B4: 9.03833  Sterimol/L: 13.1078 
 
 Surface and Volume Properties
  Accessible surface: 576.492  Positive charged surface: 303.812  Negative charged surface: 272.68  Volume: 308.125
  Hydrophobic surface: 410.376  Hydrophilic surface: 166.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs03450727
PUBCHEM-ZINC05932790