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APOLLO-ZINC02528149

 MMsINC code: MMs00052906
Type: Neutral
Formula: C9H8FN2+
SMILES:   Fc1cc(-n2cc[nH+]c2)ccc1
InChI:   InChI=1/C9H7FN2/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.175 g/mol  logS: -1.97756  SlogP: 1.4305  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.68266e-06  Sterimol/B1: 2.0995  Sterimol/B2: 2.10636  Sterimol/B3: 2.43549
  Sterimol/B4: 5.04559  Sterimol/L: 11.4087 
 
 Surface and Volume Properties
  Accessible surface: 344.513  Positive charged surface: 240.518  Negative charged surface: 103.995  Volume: 157.75
  Hydrophobic surface: 231.346  Hydrophilic surface: 113.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00052907
APOLLO-ZINC02528149