MMsINC Database Search


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

MMsINC code: MMs00633767

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O

SMILES:

Fc1ccc(cc1)C1N(N=C(C1)c1ccc(F)cc1)C(=O)C

InChI:

InChI=1/C17H14F2N2O/c1-11(22)21-17(13-4-8-15(19)9-5-13)10-16(20-21)12-2-6-14(18)7-3-12/h2-9,17H,10H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8753 kcal/mol

Physical Properties
Molecular Weight: 300.308 g/mol	logS: -4.35904	SlogP: 3.7579	Reactive groups: 0

Topological Properties
Globularity: 0.120712	Sterimol/B1: 2.07263	Sterimol/B2: 3.66586	Sterimol/B3: 4.40371
Sterimol/B4: 8.04253	Sterimol/L: 14.7513

Surface and Volume Properties
Accessible surface: 522.929	Positive charged surface: 275.414	Negative charged surface: 247.515	Volume: 275.625
Hydrophobic surface: 481.286	Hydrophilic surface: 41.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.