MMsINC Database Search


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MMsINC code: MMs02082810

Type: Neutral
Formula: C₁₃H₁₄F₂N₂O₂

SMILES:

Fc1ccc(F)cc1NC(=O)C(=O)NC1CCCC1

InChI:

InChI=1/C13H14F2N2O2/c14-8-5-6-10(15)11(7-8)17-13(19)12(18)16-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2472 kcal/mol

Physical Properties
Molecular Weight: 268.263 g/mol	logS: -3.30542	SlogP: 1.9621	Reactive groups: 0

Topological Properties
Globularity: 0.0311701	Sterimol/B1: 2.74234	Sterimol/B2: 3.49981	Sterimol/B3: 3.72421
Sterimol/B4: 4.64892	Sterimol/L: 15.6886

Surface and Volume Properties
Accessible surface: 487.726	Positive charged surface: 292.243	Negative charged surface: 195.483	Volume: 235.5
Hydrophobic surface: 397.68	Hydrophilic surface: 90.046

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.