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CHEMDIV-ZINC06821072

 MMsINC code: MMs01043920
Type: Neutral
Formula: C18H16FN3O2
SMILES:   Fc1ccc(cc1)CNC(=O)Cc1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C18H16FN3O2/c1-12-2-6-14(7-3-12)18-22-21-17(24-18)10-16(23)20-11-13-4-8-15(19)9-5-13/h2-9H,10-11H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.343 g/mol  logS: -5.92813  SlogP: 3.30939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218033  Sterimol/B1: 2.87522  Sterimol/B2: 3.02691  Sterimol/B3: 3.82955
  Sterimol/B4: 5.48067  Sterimol/L: 20.5356 
 
 Surface and Volume Properties
  Accessible surface: 605.192  Positive charged surface: 334.935  Negative charged surface: 270.257  Volume: 301.875
  Hydrophobic surface: 488.972  Hydrophilic surface: 116.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.