MMsINC Database Search


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MMsINC code: MMs02610266

Type: Neutral
Formula: C₂₂H₁₇F₃N₄O₂

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCc2occc2)c1)C

InChI:

InChI=1/C22H17F3N4O2/c1-14-28-20(10-21(29-14)27-13-19-3-2-8-30-19)17-9-16(11-26-12-17)15-4-6-18(7-5-15)31-22(23,24)25/h2-12H,13H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8486 kcal/mol

Physical Properties
Molecular Weight: 426.398 g/mol	logS: -6.65997	SlogP: 6.30402	Reactive groups: 0

Topological Properties
Globularity: 0.012546	Sterimol/B1: 2.09595	Sterimol/B2: 2.97439	Sterimol/B3: 3.51455
Sterimol/B4: 9.04885	Sterimol/L: 22.2188

Surface and Volume Properties
Accessible surface: 692.77	Positive charged surface: 339.985	Negative charged surface: 336.572	Volume: 370
Hydrophobic surface: 475.492	Hydrophilic surface: 217.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.