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PUBCHEM-ZINC01443033

 MMsINC code: MMs02806167
Type: Neutral
Formula: C9H11FN2O
SMILES:   Fc1cc(ccc1OC)CC(N)=N
InChI:   InChI=1/C9H11FN2O/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H3,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.198 g/mol  logS: -2.24459  SlogP: 1.31274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0773102  Sterimol/B1: 2.90466  Sterimol/B2: 3.19607  Sterimol/B3: 3.25628
  Sterimol/B4: 4.83054  Sterimol/L: 12.8573 
 
 Surface and Volume Properties
  Accessible surface: 378.281  Positive charged surface: 255.803  Negative charged surface: 122.477  Volume: 171.25
  Hydrophobic surface: 259.085  Hydrophilic surface: 119.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02806168
PUBCHEM-ZINC01443033