MMsINC Database Search


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MMsINC code: MMs01616623

Type: Neutral
Formula: C₁₃H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1c(noc1C)C

InChI:

InChI=1/C13H13FN2O2/c1-8-12(9(2)18-16-8)13(17)15-7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.123 kcal/mol

Physical Properties
Molecular Weight: 248.257 g/mol	logS: -2.86702	SlogP: 2.62694	Reactive groups: 0

Topological Properties
Globularity: 0.0974692	Sterimol/B1: 2.04496	Sterimol/B2: 2.93888	Sterimol/B3: 4.17693
Sterimol/B4: 7.19652	Sterimol/L: 13.4258

Surface and Volume Properties
Accessible surface: 474.879	Positive charged surface: 245.538	Negative charged surface: 229.341	Volume: 229.5
Hydrophobic surface: 404.997	Hydrophilic surface: 69.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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.