MMsINC Database Search


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MMsINC code: MMs00054315

Type: Neutral
Formula: C₆H₆FNO

SMILES:

Fc1cc(O)c(N)cc1

InChI:

InChI=1/C6H6FNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3078 kcal/mol

Physical Properties
Molecular Weight: 127.118 g/mol	logS: -1.03879	SlogP: 1.1135	Reactive groups: 0

Topological Properties
Globularity: 0.0119478	Sterimol/B1: 2.097	Sterimol/B2: 2.27562	Sterimol/B3: 2.83502
Sterimol/B4: 4.84923	Sterimol/L: 8.84222

Surface and Volume Properties
Accessible surface: 283.205	Positive charged surface: 164.479	Negative charged surface: 118.727	Volume: 112.25
Hydrophobic surface: 178.639	Hydrophilic surface: 104.566

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.