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NCID-ZINC05371126

 MMsINC code: MMs02455905
Type: Neutral
Formula: C6H9ClN2O3
SMILES:   ClC1=NOC(C1)(C(N)C(O)=O)C
InChI:   InChI=1/C6H9ClN2O3/c1-6(4(8)5(10)11)2-3(7)9-12-6/h4H,2,8H2,1H3,(H,10,11)/t4-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=52.5059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.602 g/mol  logS: -1.01585  SlogP: 0.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198517  Sterimol/B1: 2.26033  Sterimol/B2: 3.23155  Sterimol/B3: 3.31308
  Sterimol/B4: 5.64832  Sterimol/L: 11.2126 
 
 Surface and Volume Properties
  Accessible surface: 342.863  Positive charged surface: 158.185  Negative charged surface: 184.678  Volume: 155.75
  Hydrophobic surface: 90.9405  Hydrophilic surface: 251.9225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02455906
NCID-ZINC05371126