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NCID-ZINC01481802

 MMsINC code: MMs02218667
Type: Neutral
Formula: C4H3FN2O
SMILES:   FC=1C=NC(=O)NC=1
InChI:   InChI=1/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.079 g/mol  logS: -0.75704  SlogP: 0.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.76572e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0981  Sterimol/B3: 2.55527
  Sterimol/B4: 4.58261  Sterimol/L: 8.1322 
 
 Surface and Volume Properties
  Accessible surface: 243.024  Positive charged surface: 128.274  Negative charged surface: 114.751  Volume: 90.5
  Hydrophobic surface: 116.204  Hydrophilic surface: 126.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.