MMsINC Database Search


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MMsINC code: MMs01205261

Type: Neutral
Formula: C₁₄H₁₁F₄N₃O

SMILES:

Fc1cc(-n2ncc(C(=O)NC3CC3)c2C(F)(F)F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4737 kcal/mol

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

Topological Properties
Globularity: 0.0297824	Sterimol/B1: 2.48188	Sterimol/B2: 2.60028	Sterimol/B3: 3.47496
Sterimol/B4: 5.34173	Sterimol/L: 16.0153

Surface and Volume Properties
Accessible surface: 501.012	Positive charged surface: 241.749	Negative charged surface: 259.263	Volume: 252.875
Hydrophobic surface: 327.454	Hydrophilic surface: 173.558

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

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Ions/Tautomers related molecules: no related molecules available.