MMsINC Database Search


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MMsINC code: MMs00124461

Type: Neutral
Formula: C₁₃H₁₁FN₂O

SMILES:

Fc1ccc(cc1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C13H11FN2O/c1-9-2-7-12(15-8-9)16-13(17)10-3-5-11(14)6-4-10/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.411 kcal/mol

Physical Properties
Molecular Weight: 230.242 g/mol	logS: -2.86344	SlogP: 2.78142	Reactive groups: 0

Topological Properties
Globularity: 0.00432352	Sterimol/B1: 2.09775	Sterimol/B2: 2.49874	Sterimol/B3: 3.45522
Sterimol/B4: 4.31707	Sterimol/L: 15.3952

Surface and Volume Properties
Accessible surface: 450.057	Positive charged surface: 253.315	Negative charged surface: 196.741	Volume: 215
Hydrophobic surface: 395.46	Hydrophilic surface: 54.597

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.