MMsINC Database Search


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MMsINC code: MMs00878334

Type: Neutral
Formula: C₁₆H₁₃F₃N₄O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccc(OC)cc1)-n1ccnc1C

InChI:

InChI=1/C16H13F3N4O/c1-10-20-7-8-23(10)15-21-13(9-14(22-15)16(17,18)19)11-3-5-12(24-2)6-4-11/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1514 kcal/mol

Physical Properties
Molecular Weight: 334.301 g/mol	logS: -4.85889	SlogP: 3.97662	Reactive groups: 0

Topological Properties
Globularity: 0.0104317	Sterimol/B1: 2.5119	Sterimol/B2: 2.81377	Sterimol/B3: 5.38937
Sterimol/B4: 6.02259	Sterimol/L: 16.5491

Surface and Volume Properties
Accessible surface: 543.49	Positive charged surface: 297.402	Negative charged surface: 241.031	Volume: 285
Hydrophobic surface: 370.323	Hydrophilic surface: 173.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.