MMsINC Database Search


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MMsINC code: MMs02299204

Type: Neutral
Formula: C₁₃H₈FNO

SMILES:

Fc1c2c(-c3c(NC2=O)cccc3)ccc1

InChI:

InChI=1/C13H8FNO/c14-10-6-3-5-9-8-4-1-2-7-11(8)15-13(16)12(9)10/h1-7H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6232 kcal/mol

Physical Properties
Molecular Weight: 213.211 g/mol	logS: -4.43073	SlogP: 3.0584	Reactive groups: 0

Topological Properties
Globularity: 9.45812e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09847	Sterimol/B3: 2.52443
Sterimol/B4: 6.39136	Sterimol/L: 12.1465

Surface and Volume Properties
Accessible surface: 379.972	Positive charged surface: 183.17	Negative charged surface: 185.73	Volume: 191.625
Hydrophobic surface: 317.001	Hydrophilic surface: 62.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.