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MMsINC code: MMs03142385

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncccc1C(O)=O

InChI:

InChI=1/C16H16FN3O2/c17-13-5-1-2-6-14(13)19-8-10-20(11-9-19)15-12(16(21)22)4-3-7-18-15/h1-7H,8-11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.251 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -2.50038	SlogP: 2.2455	Reactive groups: 0

Topological Properties
Globularity: 0.0603733	Sterimol/B1: 3.54684	Sterimol/B2: 3.63985	Sterimol/B3: 3.8573
Sterimol/B4: 5.92989	Sterimol/L: 15.8821

Surface and Volume Properties
Accessible surface: 521.32	Positive charged surface: 350.268	Negative charged surface: 171.052	Volume: 275.25
Hydrophobic surface: 414.447	Hydrophilic surface: 106.873

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03142386
PUBCHEM-ZINC04618609