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PUBCHEM-ZINC01995232

 MMsINC code: MMs02838486
Type: Neutral
Formula: C4H4FN3O
SMILES:   FC1=CN=C(NC1=O)N
InChI:   InChI=1/C4H4FN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.2576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.094 g/mol  logS: -1.00305  SlogP: -0.6493  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.77008e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09786  Sterimol/B3: 2.40787
  Sterimol/B4: 5.21867  Sterimol/L: 8.86021 
 
 Surface and Volume Properties
  Accessible surface: 264.795  Positive charged surface: 168.538  Negative charged surface: 96.2575  Volume: 100.125
  Hydrophobic surface: 96.6906  Hydrophilic surface: 168.1044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.