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CHEMBRIDGE-ZINC02863953

 MMsINC code: MMs00728939
Type: Ionized
Formula: C11H12Cl2N3O3-
SMILES:   Clc1cc(Cl)cnc1NNC(=O)CC(CC(=O)[O-])C
InChI:   InChI=1/C11H13Cl2N3O3/c1-6(3-10(18)19)2-9(17)15-16-11-8(13)4-7(12)5-14-11/h4-6H,2-3H2,1H3,(H,14,16)(H,15,17)(H,18,19)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=50.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.141 g/mol  logS: -2.54308  SlogP: 0.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355313  Sterimol/B1: 2.2693  Sterimol/B2: 4.01895  Sterimol/B3: 4.08629
  Sterimol/B4: 4.97869  Sterimol/L: 17.3321 
 
 Surface and Volume Properties
  Accessible surface: 514.349  Positive charged surface: 236.848  Negative charged surface: 277.501  Volume: 252.75
  Hydrophobic surface: 331.686  Hydrophilic surface: 182.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00728938
CHEMBRIDGE-ZINC02863953