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PUBCHEM-ZINC06403497

 MMsINC code: MMs03708095
Type: Neutral
Formula: C12H14ClN3O4
SMILES:   ClC(C(OCC)=O)c1ccc(N=C(N)N)cc1C(O)=O
InChI:   InChI=1/C12H14ClN3O4/c1-2-20-11(19)9(13)7-4-3-6(16-12(14)15)5-8(7)10(17)18/h3-5,9H,2H2,1H3,(H,17,18)(H4,14,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=55.5504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.714 g/mol  logS: -3.17856  SlogP: 1.2282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659863  Sterimol/B1: 2.47184  Sterimol/B2: 2.9764  Sterimol/B3: 4.1405
  Sterimol/B4: 7.37055  Sterimol/L: 15.8616 
 
 Surface and Volume Properties
  Accessible surface: 508.511  Positive charged surface: 321.998  Negative charged surface: 186.513  Volume: 256.25
  Hydrophobic surface: 212.573  Hydrophilic surface: 295.938
 
 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: no related molecules available.