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CHEMBRIDGE-ZINC02863954

 MMsINC code: MMs00728941
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-/m1/s1

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Potential Energy
Epot(MMFF94)=50.7359 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: 0.035547  Sterimol/B1: 2.26831  Sterimol/B2: 4.01918  Sterimol/B3: 4.08688
  Sterimol/B4: 4.97898  Sterimol/L: 17.3284 
 
 Surface and Volume Properties
  Accessible surface: 520.238  Positive charged surface: 240.41  Negative charged surface: 279.828  Volume: 252.875
  Hydrophobic surface: 334.817  Hydrophilic surface: 185.421
 
 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:


MMs00728940
CHEMBRIDGE-ZINC02863954