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PUBCHEM-ZINC05116900

 MMsINC code: MMs03204551
Type: Ionized
Formula: C6H11FN3+
SMILES:   FCC([NH3+])Cc1nc[nH]c1
InChI:   InChI=1/C6H10FN3/c7-2-5(8)1-6-3-9-4-10-6/h3-5H,1-2,8H2,(H,9,10)/p+1/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.12899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.173 g/mol  logS: -0.16771  SlogP: -0.46783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0694442  Sterimol/B1: 2.55154  Sterimol/B2: 2.73862  Sterimol/B3: 3.02527
  Sterimol/B4: 4.58841  Sterimol/L: 10.6391 
 
 Surface and Volume Properties
  Accessible surface: 327.553  Positive charged surface: 267.429  Negative charged surface: 60.1241  Volume: 137.75
  Hydrophobic surface: 189.564  Hydrophilic surface: 137.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03204550
PUBCHEM-ZINC05116900