MMsINC Database Search


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MMsINC code: MMs02548257

Type: Neutral
Formula: C₇H₈FNO

SMILES:

Fc1cc(OCN)ccc1

InChI:

InChI=1/C7H8FNO/c8-6-2-1-3-7(4-6)10-5-9/h1-4H,5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.034 kcal/mol

Physical Properties
Molecular Weight: 141.145 g/mol	logS: -1.1271	SlogP: 1.1207	Reactive groups: 0

Topological Properties
Globularity: 0.06433	Sterimol/B1: 2.74465	Sterimol/B2: 2.74612	Sterimol/B3: 3.19286
Sterimol/B4: 4.96164	Sterimol/L: 9.76895

Surface and Volume Properties
Accessible surface: 315.299	Positive charged surface: 183.783	Negative charged surface: 131.516	Volume: 130.875
Hydrophobic surface: 229.265	Hydrophilic surface: 86.034

Pharmacophoric Properties
Hydrogen bond donors: 1	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.