MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01258665

Type: Neutral
Formula: C₁₆H₁₃FN₂O₂

SMILES:

Fc1cc(ccc1OC)COc1ncnc2c1cccc2

InChI:

InChI=1/C16H13FN2O2/c1-20-15-7-6-11(8-13(15)17)9-21-16-12-4-2-3-5-14(12)18-10-19-16/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2662 kcal/mol

Physical Properties
Molecular Weight: 284.29 g/mol	logS: -4.60932	SlogP: 3.6229	Reactive groups: 0

Topological Properties
Globularity: 0.0595049	Sterimol/B1: 2.84323	Sterimol/B2: 3.88346	Sterimol/B3: 4.88667
Sterimol/B4: 6.03698	Sterimol/L: 16.4905

Surface and Volume Properties
Accessible surface: 524.698	Positive charged surface: 336.159	Negative charged surface: 182.793	Volume: 261.625
Hydrophobic surface: 441.115	Hydrophilic surface: 83.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.