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MAYBRIDGE-ZINC02524885

 MMsINC code: MMs02159556
Type: Neutral
Formula: C12H13FN2O
SMILES:   Fc1cc2c(onc2C2CCNCC2)cc1
InChI:   InChI=1/C12H13FN2O/c13-9-1-2-11-10(7-9)12(15-16-11)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.247 g/mol  logS: -2.55472  SlogP: 2.4339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120882  Sterimol/B1: 3.62273  Sterimol/B2: 3.62552  Sterimol/B3: 3.83476
  Sterimol/B4: 4.39906  Sterimol/L: 12.832 
 
 Surface and Volume Properties
  Accessible surface: 413.542  Positive charged surface: 261.35  Negative charged surface: 147.709  Volume: 205.375
  Hydrophobic surface: 367.753  Hydrophilic surface: 45.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02159557
MAYBRIDGE-ZINC02524885