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MMsINC code: MMs01735901

Type: Neutral
Formula: C₁₅H₁₇FN₄OS

SMILES:

s1ccnc1NC(=O)CN1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C15H17FN4OS/c16-12-1-3-13(4-2-12)20-8-6-19(7-9-20)11-14(21)18-15-17-5-10-22-15/h1-5,10H,6-9,11H2,(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.183 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.1218	SlogP: 2.0429	Reactive groups: 0

Topological Properties
Globularity: 0.0431839	Sterimol/B1: 2.50606	Sterimol/B2: 3.11847	Sterimol/B3: 4.2538
Sterimol/B4: 5.67353	Sterimol/L: 18.4669

Surface and Volume Properties
Accessible surface: 546.317	Positive charged surface: 356.191	Negative charged surface: 190.126	Volume: 286.625
Hydrophobic surface: 463.062	Hydrophilic surface: 83.255

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01735902
IBS-ZINC00417275