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NCID-ZINC03871382

 MMsINC code: MMs02381409
Type: Ionized
Formula: C5H6ClN2O3-
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)/p-1/t2-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=39.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.567 g/mol  logS: -0.94909  SlogP: -1.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143399  Sterimol/B1: 2.75991  Sterimol/B2: 2.99845  Sterimol/B3: 3.12085
  Sterimol/B4: 4.43375  Sterimol/L: 10.5288 
 
 Surface and Volume Properties
  Accessible surface: 327.935  Positive charged surface: 128.737  Negative charged surface: 199.198  Volume: 136.5
  Hydrophobic surface: 68.8708  Hydrophilic surface: 259.0642
 
 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:


MMs02381408
NCID-ZINC03871382