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NCID-ZINC01606753

 MMsINC code: MMs02258620
Type: Neutral
Formula: C6H6FN3O2
SMILES:   FC1=CNC(=O)N=C1NC(=O)C
InChI:   InChI=1/C6H6FN3O2/c1-3(11)9-5-4(7)2-8-6(12)10-5/h2H,1H3,(H2,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.131 g/mol  logS: -1.29173  SlogP: 0.164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134376  Sterimol/B1: 2.09742  Sterimol/B2: 2.51218  Sterimol/B3: 4.10622
  Sterimol/B4: 4.22881  Sterimol/L: 10.654 
 
 Surface and Volume Properties
  Accessible surface: 331.361  Positive charged surface: 178.335  Negative charged surface: 153.025  Volume: 136.5
  Hydrophobic surface: 175.788  Hydrophilic surface: 155.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.