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APOLLO-ZINC00111767

 MMsINC code: MMs00042876
Type: Neutral
Formula: C8H6FN3
SMILES:   Fc1c2c(ncnc2N)ccc1
InChI:   InChI=1/C8H6FN3/c9-5-2-1-3-6-7(5)8(10)12-4-11-6/h1-4H,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.155 g/mol  logS: -2.46154  SlogP: 1.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000439845  Sterimol/B1: 2.09795  Sterimol/B2: 2.1122  Sterimol/B3: 4.19619
  Sterimol/B4: 4.20436  Sterimol/L: 9.58391 
 
 Surface and Volume Properties
  Accessible surface: 312.619  Positive charged surface: 193.001  Negative charged surface: 114.34  Volume: 143.5
  Hydrophobic surface: 180.671  Hydrophilic surface: 131.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.