MMsINC Database Search


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MMsINC code: MMs00752622

Type: Neutral
Formula: C₁₄H₁₃FN₂O

SMILES:

Fc1cc(ccc1)C(=O)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C14H13FN2O/c1-9-6-10(2)16-13(7-9)17-14(18)11-4-3-5-12(15)8-11/h3-8H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.42 kcal/mol

Physical Properties
Molecular Weight: 244.269 g/mol	logS: -3.49028	SlogP: 3.08984	Reactive groups: 0

Topological Properties
Globularity: 0.00821392	Sterimol/B1: 2.35773	Sterimol/B2: 2.52498	Sterimol/B3: 2.60474
Sterimol/B4: 6.9777	Sterimol/L: 14.6438

Surface and Volume Properties
Accessible surface: 476.321	Positive charged surface: 268.483	Negative charged surface: 207.838	Volume: 235.125
Hydrophobic surface: 424.63	Hydrophilic surface: 51.691

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.