MMsINC Database Search


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

MMsINC code: MMs00826845

Type: Tautomer
Formula: C₁₆H₁₃F₂NO

SMILES:

Fc1cc(N\C(=C/C(=O)c2ccccc2)\C)ccc1F

InChI:

InChI=1/C16H13F2NO/c1-11(9-16(20)12-5-3-2-4-6-12)19-13-7-8-14(17)15(18)10-13/h2-10,19H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3481 kcal/mol

Physical Properties
Molecular Weight: 273.282 g/mol	logS: -4.44928	SlogP: 4.1634	Reactive groups: 1

Topological Properties
Globularity: 0.0801323	Sterimol/B1: 1.969	Sterimol/B2: 2.26045	Sterimol/B3: 5.20566
Sterimol/B4: 6.05252	Sterimol/L: 15.5293

Surface and Volume Properties
Accessible surface: 493.83	Positive charged surface: 245.41	Negative charged surface: 248.42	Volume: 251.25
Hydrophobic surface: 453.322	Hydrophilic surface: 40.508

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs00826844
CHEMBRIDGE-ZINC05014239