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PUBCHEM-ZINC06525315

 MMsINC code: MMs03783282
Type: Neutral
Formula: C9H11FN2O
SMILES:   Fc1ncccc1OCC1NCC1
InChI:   InChI=1/C9H11FN2O/c10-9-8(2-1-4-12-9)13-6-7-3-5-11-7/h1-2,4,7,11H,3,5-6H2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.198 g/mol  logS: -0.90091  SlogP: 0.9614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427287  Sterimol/B1: 2.49938  Sterimol/B2: 2.71539  Sterimol/B3: 3.08644
  Sterimol/B4: 5.36883  Sterimol/L: 12.9138 
 
 Surface and Volume Properties
  Accessible surface: 388.176  Positive charged surface: 177.956  Negative charged surface: 99.834  Volume: 171.25
  Hydrophobic surface: 296.757  Hydrophilic surface: 91.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03783283
PUBCHEM-ZINC06525315