MMsINC Database Search


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MMsINC code: MMs00582477

Type: Neutral
Formula: C₁₀H₈FNO

SMILES:

Fc1cc2c(NC(=O)C=C2C)cc1

InChI:

InChI=1/C10H8FNO/c1-6-4-10(13)12-9-3-2-7(11)5-8(6)9/h2-5H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0842 kcal/mol

Physical Properties
Molecular Weight: 177.178 g/mol	logS: -2.84057	SlogP: 2.1811	Reactive groups: 0

Topological Properties
Globularity: 0.0169602	Sterimol/B1: 2.20951	Sterimol/B2: 2.37326	Sterimol/B3: 2.37683
Sterimol/B4: 6.50569	Sterimol/L: 10.0695

Surface and Volume Properties
Accessible surface: 345.413	Positive charged surface: 175.796	Negative charged surface: 169.617	Volume: 162.75
Hydrophobic surface: 272.703	Hydrophilic surface: 72.71

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.