MMsINC Database Search


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MMsINC code: MMs00054771

Type: Neutral
Formula: C₈H₅F₂N

SMILES:

Fc1cc(F)cc2[nH]ccc12

InChI:

InChI=1/C8H5F2N/c9-5-3-7(10)6-1-2-11-8(6)4-5/h1-4,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5676 kcal/mol

Physical Properties
Molecular Weight: 153.131 g/mol	logS: -2.26474	SlogP: 2.4461	Reactive groups: 0

Topological Properties
Globularity: 1.64807e-07	Sterimol/B1: 2.09704	Sterimol/B2: 2.09804	Sterimol/B3: 3.20623
Sterimol/B4: 4.99204	Sterimol/L: 9.804

Surface and Volume Properties
Accessible surface: 308.446	Positive charged surface: 137.281	Negative charged surface: 166.152	Volume: 130.625
Hydrophobic surface: 253.792	Hydrophilic surface: 54.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.