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ACROSORGANICS-ZINC00896546

 MMsINC code: MMs00008201
Type: Neutral
Formula: C4H4FN3O
SMILES:   FC1=CNC(=O)N=C1N
InChI:   InChI=1/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.05737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.094 g/mol  logS: -1.00305  SlogP: -0.0134  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.8814e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09797  Sterimol/B3: 2.47461
  Sterimol/B4: 5.08532  Sterimol/L: 8.27789 
 
 Surface and Volume Properties
  Accessible surface: 261.393  Positive charged surface: 142.775  Negative charged surface: 118.618  Volume: 99.25
  Hydrophobic surface: 89.0537  Hydrophilic surface: 172.3393
 
 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.