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NCID-ZINC00967447

 MMsINC code: MMs02218116
Type: Neutral
Formula: C4H4FN3O
SMILES:   FC=1NC(=O)N=C(N)C=1
InChI:   InChI=1/C4H4FN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.094 g/mol  logS: -1.29226  SlogP: -0.0134  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.52273e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09713  Sterimol/B3: 2.72575
  Sterimol/B4: 5.08859  Sterimol/L: 8.29996 
 
 Surface and Volume Properties
  Accessible surface: 262.693  Positive charged surface: 143.337  Negative charged surface: 119.356  Volume: 99.875
  Hydrophobic surface: 71.5956  Hydrophilic surface: 191.0974
 
 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.