MMsINC Database Search


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MMsINC code: MMs00850464

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H13FN2O2/c1-11-2-8-14(9-3-11)19-17(21)15-10-16(22-20-15)12-4-6-13(18)7-5-12/h2-10H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.664 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -5.31822	SlogP: 4.04142	Reactive groups: 0

Topological Properties
Globularity: 0.00860343	Sterimol/B1: 2.54856	Sterimol/B2: 2.61425	Sterimol/B3: 3.27775
Sterimol/B4: 4.56341	Sterimol/L: 18.9628

Surface and Volume Properties
Accessible surface: 542.088	Positive charged surface: 277.024	Negative charged surface: 265.064	Volume: 274.625
Hydrophobic surface: 464.732	Hydrophilic surface: 77.356

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.