MMsINC Database Search


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

MMsINC code: MMs01204953

Type: Neutral
Formula: C₁₄H₁₁F₄N₃O

SMILES:

Fc1ccc(-n2ncc(C(=O)NC3CC3)c2C(F)(F)F)cc1

InChI:

InChI=1/C14H11F4N3O/c15-8-1-5-10(6-2-8)21-12(14(16,17)18)11(7-19-21)13(22)20-9-3-4-9/h1-2,5-7,9H,3-4H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2225 kcal/mol

Physical Properties
Molecular Weight: 313.254 g/mol	logS: -3.74175	SlogP: 3.2339	Reactive groups: 0

Topological Properties
Globularity: 0.0293617	Sterimol/B1: 2.42549	Sterimol/B2: 2.48343	Sterimol/B3: 3.44639
Sterimol/B4: 5.50234	Sterimol/L: 16.2934

Surface and Volume Properties
Accessible surface: 497.097	Positive charged surface: 242.855	Negative charged surface: 254.242	Volume: 252.5
Hydrophobic surface: 324.073	Hydrophilic surface: 173.024

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.