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MICROSOURCE-ZINC03871381

 MMsINC code: MMs02188118
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-/m0/s1

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Potential Energy
Epot(MMFF94)=36.1553 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: 0.109776  Sterimol/B1: 2.88114  Sterimol/B2: 3.00411  Sterimol/B3: 3.22805
  Sterimol/B4: 4.12346  Sterimol/L: 11.0384 
 
 Surface and Volume Properties
  Accessible surface: 334.232  Positive charged surface: 161.161  Negative charged surface: 173.071  Volume: 140
  Hydrophobic surface: 67.1871  Hydrophilic surface: 267.0449
 
 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


MMs02188119
MICROSOURCE-ZINC03871381