MMsINC Database Search


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

MMsINC code: MMs01263947

Type: Neutral
Formula: C₁₅H₁₀F₂N₂O₂

SMILES:

Fc1cc(NC(=O)COc2ccc(cc2)C#N)ccc1F

InChI:

InChI=1/C15H10F2N2O2/c16-13-6-3-11(7-14(13)17)19-15(20)9-21-12-4-1-10(8-18)2-5-12/h1-7H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6399 kcal/mol

Physical Properties
Molecular Weight: 288.253 g/mol	logS: -4.37258	SlogP: 2.85398	Reactive groups: 0

Topological Properties
Globularity: 0.0115126	Sterimol/B1: 2.2355	Sterimol/B2: 2.7407	Sterimol/B3: 2.97556
Sterimol/B4: 4.95387	Sterimol/L: 18.5618

Surface and Volume Properties
Accessible surface: 514.787	Positive charged surface: 254.638	Negative charged surface: 260.149	Volume: 251.625
Hydrophobic surface: 383.415	Hydrophilic surface: 131.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.