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CHEMBLOCK-ZINC00067790

 MMsINC code: MMs00493370
Type: Tautomer
Formula: C9H9FN6
SMILES:   Fc1ccccc1N\N=C\1/C(=NNC/1=N)N
InChI:   InChI=1/C9H9FN6/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,(H4,11,12,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.211 g/mol  logS: -2.84021  SlogP: 0.44627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00391232  Sterimol/B1: 2.097  Sterimol/B2: 2.3769  Sterimol/B3: 2.98775
  Sterimol/B4: 5.82624  Sterimol/L: 13.2403 
 
 Surface and Volume Properties
  Accessible surface: 410.376  Positive charged surface: 230.345  Negative charged surface: 180.031  Volume: 190.875
  Hydrophobic surface: 198.501  Hydrophilic surface: 211.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00493369
CHEMBLOCK-ZINC00067790