MMsINC Database Search


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MMsINC code: MMs02120926

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)Nc1ccc(nc1)N1CCOCC1

InChI:

InChI=1/C17H16F3N3O2/c18-17(19,20)13-3-1-12(2-4-13)16(24)22-14-5-6-15(21-11-14)23-7-9-25-10-8-23/h1-6,11H,7-10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.521 kcal/mol

Physical Properties
Molecular Weight: 351.328 g/mol	logS: -3.68343	SlogP: 3.5008	Reactive groups: 0

Topological Properties
Globularity: 0.022428	Sterimol/B1: 2.39165	Sterimol/B2: 2.53842	Sterimol/B3: 3.82841
Sterimol/B4: 5.07348	Sterimol/L: 18.6054

Surface and Volume Properties
Accessible surface: 570.224	Positive charged surface: 338.961	Negative charged surface: 231.263	Volume: 299.875
Hydrophobic surface: 394.049	Hydrophilic surface: 176.175

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

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Ions/Tautomers related molecules: no related molecules available.