MMsINC Database Search


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MMsINC code: MMs01050211

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃

SMILES:

Fc1ccccc1-c1noc(c1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C16H18FN3O3/c17-13-4-2-1-3-12(13)14-11-15(23-19-14)16(21)18-5-6-20-7-9-22-10-8-20/h1-4,11H,5-10H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1908 kcal/mol

Physical Properties
Molecular Weight: 319.336 g/mol	logS: -3.20981	SlogP: 1.5427	Reactive groups: 0

Topological Properties
Globularity: 0.0152052	Sterimol/B1: 2.45247	Sterimol/B2: 2.78668	Sterimol/B3: 3.46284
Sterimol/B4: 5.20782	Sterimol/L: 19.7581

Surface and Volume Properties
Accessible surface: 572.63	Positive charged surface: 381.756	Negative charged surface: 190.874	Volume: 292.375
Hydrophobic surface: 477.542	Hydrophilic surface: 95.088

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

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Ions/Tautomers related molecules

MMs01050212
CHEMDIV-ZINC06872898