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CHEMBRIDGE-ZINC02863954

 MMsINC code: MMs00728940
Type: Neutral
Formula: C11H13Cl2N3O3
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)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=60.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.149 g/mol  logS: -2.28263  SlogP: 2.3324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242585  Sterimol/B1: 2.42535  Sterimol/B2: 3.59084  Sterimol/B3: 3.79566
  Sterimol/B4: 5.14556  Sterimol/L: 18.0374 
 
 Surface and Volume Properties
  Accessible surface: 517.239  Positive charged surface: 266.248  Negative charged surface: 250.99  Volume: 253.5
  Hydrophobic surface: 336.292  Hydrophilic surface: 180.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00728941
CHEMBRIDGE-ZINC02863954