MMsINC Database Search


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MMsINC code: MMs00051238

Type: Neutral
Formula: C₆H₅F₂NO

SMILES:

Fc1cc(F)cc(O)c1N

InChI:

InChI=1/C6H5F2NO/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.049 kcal/mol

Physical Properties
Molecular Weight: 145.108 g/mol	logS: -1.33377	SlogP: 1.2526	Reactive groups: 0

Topological Properties
Globularity: 0.0119746	Sterimol/B1: 2.11916	Sterimol/B2: 2.25138	Sterimol/B3: 2.50978
Sterimol/B4: 5.41688	Sterimol/L: 8.85487

Surface and Volume Properties
Accessible surface: 287.452	Positive charged surface: 153.076	Negative charged surface: 134.376	Volume: 116.125
Hydrophobic surface: 186.508	Hydrophilic surface: 100.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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.