MMsINC Database Search


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MMsINC code: MMs00624168

Type: Neutral
Formula: C₁₆H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C\Nc1ccccc1C(=O)N

InChI:

InChI=1/C16H13FN2O2/c17-12-7-5-11(6-8-12)15(20)9-10-19-14-4-2-1-3-13(14)16(18)21/h1-10,19H,(H2,18,21)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3391 kcal/mol

Physical Properties
Molecular Weight: 284.29 g/mol	logS: -4.10026	SlogP: 2.7331	Reactive groups: 1

Topological Properties
Globularity: 0.000693841	Sterimol/B1: 2.16248	Sterimol/B2: 2.23437	Sterimol/B3: 3.38229
Sterimol/B4: 6.46436	Sterimol/L: 16.4186

Surface and Volume Properties
Accessible surface: 514.19	Positive charged surface: 250.275	Negative charged surface: 263.915	Volume: 261.75
Hydrophobic surface: 378.633	Hydrophilic surface: 135.557

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00624169
CHEMBRIDGE-ZINC00464365