MMsINC Database Search


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

MMsINC code: MMs00600034

Type: Neutral
Formula: C₁₃H₆F₄N₂

SMILES:

Fc1c(F)c(F)c2n(ncc2c1F)-c1ccccc1

InChI:

InChI=1/C13H6F4N2/c14-9-8-6-18-19(7-4-2-1-3-5-7)13(8)12(17)11(16)10(9)15/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4324 kcal/mol

Physical Properties
Molecular Weight: 266.197 g/mol	logS: -4.56539	SlogP: 3.5819	Reactive groups: 0

Topological Properties
Globularity: 0.0280604	Sterimol/B1: 2.56786	Sterimol/B2: 2.68987	Sterimol/B3: 4.01339
Sterimol/B4: 5.2106	Sterimol/L: 12.897

Surface and Volume Properties
Accessible surface: 419.765	Positive charged surface: 187.381	Negative charged surface: 226.64	Volume: 206.75
Hydrophobic surface: 405.855	Hydrophilic surface: 13.91

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.