MMsINC Database Search


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MMsINC code: MMs03517741

Type: Neutral
Formula: C₁₆H₁₃FN₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4812 kcal/mol

Physical Properties
Molecular Weight: 284.29 g/mol	logS: -4.40779	SlogP: 2.5765	Reactive groups: 0

Topological Properties
Globularity: 0.0949803	Sterimol/B1: 2.48433	Sterimol/B2: 2.81031	Sterimol/B3: 4.30298
Sterimol/B4: 6.95437	Sterimol/L: 13.8233

Surface and Volume Properties
Accessible surface: 501.2	Positive charged surface: 278.545	Negative charged surface: 222.655	Volume: 260.625
Hydrophobic surface: 389.358	Hydrophilic surface: 111.842

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: no related molecules available.