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PUBCHEM-ZINC02497261

 MMsINC code: MMs02889688
Type: Neutral
Formula: C12H13FN2O
SMILES:   Fc1ccc(OCCCn2ccnc2)cc1
InChI:   InChI=1/C12H13FN2O/c13-11-2-4-12(5-3-11)16-9-1-7-15-8-6-14-10-15/h2-6,8,10H,1,7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.247 g/mol  logS: -2.22458  SlogP: 2.7577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455204  Sterimol/B1: 2.52241  Sterimol/B2: 3.57047  Sterimol/B3: 3.63454
  Sterimol/B4: 5.18506  Sterimol/L: 15.7983 
 
 Surface and Volume Properties
  Accessible surface: 449.721  Positive charged surface: 299.195  Negative charged surface: 150.526  Volume: 214.875
  Hydrophobic surface: 407.869  Hydrophilic surface: 41.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.