MMsINC Database Search


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MMsINC code: MMs00597237

Type: Neutral
Formula: C₁₂H₈FNO

SMILES:

Fc1ccc(cc1)C(=O)c1cccnc1

InChI:

InChI=1/C12H8FNO/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1928 kcal/mol

Physical Properties
Molecular Weight: 201.2 g/mol	logS: -2.49453	SlogP: 2.4517	Reactive groups: 0

Topological Properties
Globularity: 0.0305641	Sterimol/B1: 2.19311	Sterimol/B2: 2.81086	Sterimol/B3: 3.06173
Sterimol/B4: 5.5279	Sterimol/L: 12.4367

Surface and Volume Properties
Accessible surface: 381.849	Positive charged surface: 214.771	Negative charged surface: 167.078	Volume: 186.75
Hydrophobic surface: 331.738	Hydrophilic surface: 50.111

Pharmacophoric Properties
Hydrogen bond donors: 0	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.