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IBS-ZINC00506398

 MMsINC code: MMs01742422
Type: Neutral
Formula: C15H14FN3O2
SMILES:   Fc1cc2c3N=CN(CC4OCCC4)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C15H14FN3O2/c16-9-3-4-12-11(6-9)13-14(18-12)15(20)19(8-17-13)7-10-2-1-5-21-10/h3-4,6,8,10,18H,1-2,5,7H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.294 g/mol  logS: -3.41456  SlogP: 2.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557317  Sterimol/B1: 3.14856  Sterimol/B2: 4.01105  Sterimol/B3: 4.05294
  Sterimol/B4: 4.06813  Sterimol/L: 15.7737 
 
 Surface and Volume Properties
  Accessible surface: 498.557  Positive charged surface: 321.896  Negative charged surface: 170.85  Volume: 257.5
  Hydrophobic surface: 395.506  Hydrophilic surface: 103.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.