MMsINC Database Search


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

MMsINC code: MMs02216740

Type: Neutral
Formula: C₁₂H₁₁FN₂O₂

SMILES:

Fc1ccc(cc1)-c1noc(C)c1C(=O)NC

InChI:

InChI=1/C12H11FN2O2/c1-7-10(12(16)14-2)11(15-17-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4871 kcal/mol

Physical Properties
Molecular Weight: 234.23 g/mol	logS: -3.18091	SlogP: 2.14872	Reactive groups: 0

Topological Properties
Globularity: 0.0536208	Sterimol/B1: 2.58247	Sterimol/B2: 2.83352	Sterimol/B3: 3.50427
Sterimol/B4: 6.82353	Sterimol/L: 12.2024

Surface and Volume Properties
Accessible surface: 433.756	Positive charged surface: 237.929	Negative charged surface: 195.827	Volume: 212.75
Hydrophobic surface: 363.156	Hydrophilic surface: 70.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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.