MMsINC Database Search


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MMsINC code: MMs00084933

Type: Neutral
Formula: C₁₃H₁₆F₂N₂O₂

SMILES:

Fc1cc(NC(=O)CCN2CCOCC2)ccc1F

InChI:

InChI=1/C13H16F2N2O2/c14-11-2-1-10(9-12(11)15)16-13(18)3-4-17-5-7-19-8-6-17/h1-2,9H,3-8H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4167 kcal/mol

Physical Properties
Molecular Weight: 270.279 g/mol	logS: -2.24822	SlogP: 1.6256	Reactive groups: 0

Topological Properties
Globularity: 0.0503778	Sterimol/B1: 2.72853	Sterimol/B2: 2.89922	Sterimol/B3: 3.79401
Sterimol/B4: 4.30583	Sterimol/L: 16.0259

Surface and Volume Properties
Accessible surface: 489.471	Positive charged surface: 336.008	Negative charged surface: 153.463	Volume: 240.375
Hydrophobic surface: 432.111	Hydrophilic surface: 57.36

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

MMs00084934
ASINEX-ZINC00176249