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NCID-ZINC05371120

 MMsINC code: MMs02455900
Type: Ionized
Formula: C6H8ClN2O3-
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)/p-1/t4-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=49.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.594 g/mol  logS: -1.2763  SlogP: -1.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214721  Sterimol/B1: 1.97065  Sterimol/B2: 3.0409  Sterimol/B3: 3.49314
  Sterimol/B4: 5.53677  Sterimol/L: 10.9774 
 
 Surface and Volume Properties
  Accessible surface: 338.939  Positive charged surface: 138.371  Negative charged surface: 200.568  Volume: 152.5
  Hydrophobic surface: 91.4323  Hydrophilic surface: 247.5067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02455899
NCID-ZINC05371120