MMsINC Database Search


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MMsINC code: MMs00110338

Type: Neutral
Formula: C₁₅H₁₃FN₂O₃

SMILES:

Fc1cc(ccc1)C(=O)NNC(=O)c1ccccc1OC

InChI:

InChI=1/C15H13FN2O3/c1-21-13-8-3-2-7-12(13)15(20)18-17-14(19)10-5-4-6-11(16)9-10/h2-9H,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6067 kcal/mol

Physical Properties
Molecular Weight: 288.278 g/mol	logS: -3.92876	SlogP: 1.9091	Reactive groups: 0

Topological Properties
Globularity: 0.00257486	Sterimol/B1: 2.37206	Sterimol/B2: 2.37705	Sterimol/B3: 2.54238
Sterimol/B4: 7.4533	Sterimol/L: 16.2179

Surface and Volume Properties
Accessible surface: 521.456	Positive charged surface: 293.336	Negative charged surface: 228.12	Volume: 263
Hydrophobic surface: 429.787	Hydrophilic surface: 91.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.