MMsINC Database Search


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MMsINC code: MMs00850446

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H13FN2O2/c18-14-8-6-13(7-9-14)16-10-15(20-22-16)17(21)19-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4038 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -4.78834	SlogP: 3.6771	Reactive groups: 0

Topological Properties
Globularity: 0.032071	Sterimol/B1: 2.80595	Sterimol/B2: 3.61705	Sterimol/B3: 3.62047
Sterimol/B4: 5.39753	Sterimol/L: 18.5806

Surface and Volume Properties
Accessible surface: 550.336	Positive charged surface: 275.705	Negative charged surface: 274.631	Volume: 272.625
Hydrophobic surface: 465.512	Hydrophilic surface: 84.824

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.