MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00042817

Type: Neutral
Formula: C₁₄H₉F₂N

SMILES:

Fc1cc(ccc1F)-c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C14H9F2N/c15-11-6-5-10(7-12(11)16)14-8-9-3-1-2-4-13(9)17-14/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0662 kcal/mol

Physical Properties
Molecular Weight: 229.229 g/mol	logS: -4.65992	SlogP: 4.1131	Reactive groups: 0

Topological Properties
Globularity: 4.47056e-07	Sterimol/B1: 2.09711	Sterimol/B2: 2.10283	Sterimol/B3: 3.27213
Sterimol/B4: 4.6431	Sterimol/L: 14.0722

Surface and Volume Properties
Accessible surface: 426.859	Positive charged surface: 185.768	Negative charged surface: 235.248	Volume: 210.25
Hydrophobic surface: 403.924	Hydrophilic surface: 22.935

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.