MMsINC Database Search


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MMsINC code: MMs00723377

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂

SMILES:

Fc1ccc(NC(=O)C(=O)NC2CCCC2)cc1

InChI:

InChI=1/C13H15FN2O2/c14-9-5-7-11(8-6-9)16-13(18)12(17)15-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4692 kcal/mol

Physical Properties
Molecular Weight: 250.273 g/mol	logS: -3.01044	SlogP: 1.823	Reactive groups: 0

Topological Properties
Globularity: 0.0322749	Sterimol/B1: 2.85733	Sterimol/B2: 2.9703	Sterimol/B3: 3.19569
Sterimol/B4: 4.82452	Sterimol/L: 15.9486

Surface and Volume Properties
Accessible surface: 480.255	Positive charged surface: 298.336	Negative charged surface: 181.919	Volume: 234.75
Hydrophobic surface: 391.669	Hydrophilic surface: 88.586

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.