MMsINC Database Search


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MMsINC code: MMs00404760

Type: Neutral
Formula: C₁₆H₁₉FN₄OS

SMILES:

s1c(cnc1NC(=O)CN1CCN(CC1)c1ccccc1F)C

InChI:

InChI=1/C16H19FN4OS/c1-12-10-18-16(23-12)19-15(22)11-20-6-8-21(9-7-20)14-5-3-2-4-13(14)17/h2-5,10H,6-9,11H2,1H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.208 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -3.43519	SlogP: 2.35132	Reactive groups: 0

Topological Properties
Globularity: 0.0396554	Sterimol/B1: 2.75094	Sterimol/B2: 3.42835	Sterimol/B3: 3.51034
Sterimol/B4: 5.54566	Sterimol/L: 19.0885

Surface and Volume Properties
Accessible surface: 583.51	Positive charged surface: 391.253	Negative charged surface: 192.257	Volume: 306.875
Hydrophobic surface: 508.82	Hydrophilic surface: 74.69

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

MMs00404761
ASINEX-ZINC04926546