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PUBCHEM-ZINC05932795

 MMsINC code: MMs03450736
Type: Ionized
Formula: C14H14Cl2N3O3-
SMILES:   Clc1cc2n(C3OCC(O)C3[O-])c(nc2cc1Cl)NC1CC1
InChI:   InChI=1/C14H14Cl2N3O3/c15-7-3-9-10(4-8(7)16)19(13-12(21)11(20)5-22-13)14(18-9)17-6-1-2-6/h3-4,6,11-13,20H,1-2,5H2,(H,17,18)/q-1/t11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=39.9971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.19 g/mol  logS: -3.9564  SlogP: 2.7017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067439  Sterimol/B1: 2.87638  Sterimol/B2: 3.12273  Sterimol/B3: 3.50926
  Sterimol/B4: 9.17028  Sterimol/L: 14.2562 
 
 Surface and Volume Properties
  Accessible surface: 534.201  Positive charged surface: 276.885  Negative charged surface: 257.315  Volume: 282.75
  Hydrophobic surface: 404.762  Hydrophilic surface: 129.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  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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Parent related molecule:


MMs03450735
PUBCHEM-ZINC05932795