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ENAMINE-ZINC03888569

 MMsINC code: MMs01529645
Type: Tautomer
Formula: C11H14FN3+2
SMILES:   Fc1cc(ccc1)C([NH3+])c1[nH+]ccn1C
InChI:   InChI=1/C11H12FN3/c1-15-6-5-14-11(15)10(13)8-3-2-4-9(12)7-8/h2-7,10H,13H2,1H3/p+2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.252 g/mol  logS: -1.39395  SlogP: 0.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292423  Sterimol/B1: 2.33509  Sterimol/B2: 2.77575  Sterimol/B3: 5.08173
  Sterimol/B4: 6.37524  Sterimol/L: 11.4898 
 
 Surface and Volume Properties
  Accessible surface: 412.38  Positive charged surface: 323.896  Negative charged surface: 88.4844  Volume: 207.5
  Hydrophobic surface: 258.781  Hydrophilic surface: 153.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs01529644
ENAMINE-ZINC03888569