MMsINC Database Search


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

MMsINC code: MMs00048822

Type: Neutral
Formula: C₁₁H₆FNO₂

SMILES:

Fc1cc2c(OC(=O)C(C#N)=C2C)cc1

InChI:

InChI=1/C11H6FNO2/c1-6-8-4-7(12)2-3-10(8)15-11(14)9(6)5-13/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.432 kcal/mol

Physical Properties
Molecular Weight: 203.172 g/mol	logS: -3.78334	SlogP: 2.04178	Reactive groups: 0

Topological Properties
Globularity: 0.0213994	Sterimol/B1: 2.1837	Sterimol/B2: 2.46948	Sterimol/B3: 2.52568
Sterimol/B4: 6.51804	Sterimol/L: 12.0216

Surface and Volume Properties
Accessible surface: 363.951	Positive charged surface: 162.222	Negative charged surface: 201.729	Volume: 175.875
Hydrophobic surface: 233.194	Hydrophilic surface: 130.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.