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NCID-ZINC01743594

 MMsINC code: MMs02360072
Type: Neutral
Formula: C6H5FN2O2
SMILES:   Fc1[nH]c(cn1)\C=C\C(O)=O
InChI:   InChI=1/C6H5FN2O2/c7-6-8-3-4(9-6)1-2-5(10)11/h1-3H,(H,8,9)(H,10,11)/b2-1+

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Potential Energy
Epot(MMFF94)=12.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.116 g/mol  logS: -1.51396  SlogP: 0.6466  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85059e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 2.56295
  Sterimol/B4: 4.5004  Sterimol/L: 11.1204 
 
 Surface and Volume Properties
  Accessible surface: 319.4  Positive charged surface: 168.235  Negative charged surface: 151.165  Volume: 128.875
  Hydrophobic surface: 152.8  Hydrophilic surface: 166.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02360073
NCID-ZINC01743594