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NIH-ZINC03871383

 MMsINC code: MMs02525971
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)=42.8431 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: 0.185644  Sterimol/B1: 2.37909  Sterimol/B2: 2.94598  Sterimol/B3: 3.89163
  Sterimol/B4: 4.09557  Sterimol/L: 11.3482 
 
 Surface and Volume Properties
  Accessible surface: 330.597  Positive charged surface: 151.451  Negative charged surface: 179.146  Volume: 139.5
  Hydrophobic surface: 66.6807  Hydrophilic surface: 263.9163
 
 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: no related molecules available.