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PUBCHEM-ZINC06885737

 MMsINC code: MMs03890121
Type: Neutral
Formula: C15H12FN3O
SMILES:   Fc1cc(NCc2oc(nn2)-c2ccccc2)ccc1
InChI:   InChI=1/C15H12FN3O/c16-12-7-4-8-13(9-12)17-10-14-18-19-15(20-14)11-5-2-1-3-6-11/h1-9,17H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.279 g/mol  logS: -5.04307  SlogP: 3.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529479  Sterimol/B1: 2.97812  Sterimol/B2: 3.36379  Sterimol/B3: 3.71722
  Sterimol/B4: 4.73673  Sterimol/L: 17.2594 
 
 Surface and Volume Properties
  Accessible surface: 512.239  Positive charged surface: 262.55  Negative charged surface: 249.689  Volume: 249
  Hydrophobic surface: 420.089  Hydrophilic surface: 92.15
 
 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: no related molecules available.