MMsINC Database Search


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MMsINC code: MMs00047619

Type: Neutral
Formula: C₉H₆FNO

SMILES:

Fc1ccc(cc1)-c1ocnc1

InChI:

InChI=1/C9H6FNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8373 kcal/mol

Physical Properties
Molecular Weight: 163.151 g/mol	logS: -2.88957	SlogP: 2.4807	Reactive groups: 0

Topological Properties
Globularity: 3.02748e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09916	Sterimol/B3: 2.4511
Sterimol/B4: 4.86804	Sterimol/L: 11.5559

Surface and Volume Properties
Accessible surface: 330.597	Positive charged surface: 198.244	Negative charged surface: 132.353	Volume: 146.75
Hydrophobic surface: 262.815	Hydrophilic surface: 67.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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.