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MAYBRIDGE-ZINC00147777

 MMsINC code: MMs02141031
Type: Neutral
Formula: C18H15FN2O2
SMILES:   Fc1ccc(cc1)C1=NNC(=O)C(=C1)Cc1ccc(OC)cc1
InChI:   InChI=1/C18H15FN2O2/c1-23-16-8-2-12(3-9-16)10-14-11-17(20-21-18(14)22)13-4-6-15(19)7-5-13/h2-9,11H,10H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.328 g/mol  logS: -4.90803  SlogP: 2.83727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875155  Sterimol/B1: 1.969  Sterimol/B2: 2.20934  Sterimol/B3: 4.95971
  Sterimol/B4: 7.81552  Sterimol/L: 15.5559 
 
 Surface and Volume Properties
  Accessible surface: 547.45  Positive charged surface: 319.756  Negative charged surface: 227.694  Volume: 289.75
  Hydrophobic surface: 449.76  Hydrophilic surface: 97.69
 
 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.