MMsINC Database Search


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MMsINC code: MMs00747744

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂

SMILES:

Fc1cc(NC(=O)C(=O)NC2CCCC2)ccc1

InChI:

InChI=1/C13H15FN2O2/c14-9-4-3-7-11(8-9)16-13(18)12(17)15-10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4338 kcal/mol

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

Topological Properties
Globularity: 0.044527	Sterimol/B1: 3.03544	Sterimol/B2: 3.17591	Sterimol/B3: 3.51941
Sterimol/B4: 4.9461	Sterimol/L: 15.6766

Surface and Volume Properties
Accessible surface: 480.17	Positive charged surface: 298.487	Negative charged surface: 181.683	Volume: 231.375
Hydrophobic surface: 389.553	Hydrophilic surface: 90.617

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.