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NCID-ZINC03871382

 MMsINC code: MMs02381408
Type: Neutral
Formula: C5H7ClN2O3
SMILES:   ClC1=NOC(C1)C(N)C(O)=O
InChI:   InChI=1/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=39.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.575 g/mol  logS: -0.68864  SlogP: -0.2605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110608  Sterimol/B1: 2.91693  Sterimol/B2: 2.98821  Sterimol/B3: 3.41496
  Sterimol/B4: 4.14662  Sterimol/L: 11.0117 
 
 Surface and Volume Properties
  Accessible surface: 329.34  Positive charged surface: 152.511  Negative charged surface: 176.829  Volume: 140.625
  Hydrophobic surface: 64.7289  Hydrophilic surface: 264.6111
 
 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


MMs02381409
NCID-ZINC03871382