MMsINC Database Search


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MMsINC code: MMs02769255

Type: Neutral
Formula: C₁₆H₁₄F₃N₅

SMILES:

FC(F)(F)c1nc(cn1-c1nc(cc(n1)N)C)-c1ccc(cc1)C

InChI:

InChI=1/C16H14F3N5/c1-9-3-5-11(6-4-9)12-8-24(14(22-12)16(17,18)19)15-21-10(2)7-13(20)23-15/h3-8H,1-2H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.044 kcal/mol

Physical Properties
Molecular Weight: 333.317 g/mol	logS: -5.31457	SlogP: 3.85864	Reactive groups: 0

Topological Properties
Globularity: 0.00862041	Sterimol/B1: 2.43136	Sterimol/B2: 2.76721	Sterimol/B3: 4.45353
Sterimol/B4: 6.435	Sterimol/L: 16.6672

Surface and Volume Properties
Accessible surface: 557.641	Positive charged surface: 299.273	Negative charged surface: 258.368	Volume: 287.25
Hydrophobic surface: 364.294	Hydrophilic surface: 193.347

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.