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MMsINC code: MMs00844309

Type: Neutral
Formula: C₁₂H₁₆FN₃O

SMILES:

Fc1ccccc1N1CCN(CC1)CC(=O)N

InChI:

InChI=1/C12H16FN3O/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9H2,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.09 kcal/mol

Physical Properties
Molecular Weight: 237.278 g/mol	logS: -1.93256	SlogP: 0.433	Reactive groups: 0

Topological Properties
Globularity: 0.0925581	Sterimol/B1: 2.36268	Sterimol/B2: 2.46546	Sterimol/B3: 4.24062
Sterimol/B4: 4.7397	Sterimol/L: 14.847

Surface and Volume Properties
Accessible surface: 452.034	Positive charged surface: 314.38	Negative charged surface: 137.654	Volume: 225.375
Hydrophobic surface: 335.153	Hydrophilic surface: 116.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00844310
CHEMDIV-ZINC00224542