MMsINC Database Search


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

MMsINC code: MMs00533887

Type: Neutral
Formula: C₁₅H₁₇FN₄O₂

SMILES:

Fc1cnc(nc1N1CCOCC1)Nc1ccc(OC)cc1

InChI:

InChI=1/C15H17FN4O2/c1-21-12-4-2-11(3-5-12)18-15-17-10-13(16)14(19-15)20-6-8-22-9-7-20/h2-5,10H,6-9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.754 kcal/mol

Physical Properties
Molecular Weight: 304.325 g/mol	logS: -3.38531	SlogP: 2.2045	Reactive groups: 0

Topological Properties
Globularity: 0.0304829	Sterimol/B1: 2.83548	Sterimol/B2: 3.44378	Sterimol/B3: 3.98906
Sterimol/B4: 5.04349	Sterimol/L: 17.6007

Surface and Volume Properties
Accessible surface: 534.336	Positive charged surface: 419.06	Negative charged surface: 115.276	Volume: 276.5
Hydrophobic surface: 452.03	Hydrophilic surface: 82.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.