MMsINC Database Search


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MMsINC code: MMs01075542

Type: Neutral
Formula: C₁₂H₁₂F₃N₅

SMILES:

FC(F)(F)C1n2nc(nc2NC(C1)c1ccccc1)N

InChI:

InChI=1/C12H12F3N5/c13-12(14,15)9-6-8(7-4-2-1-3-5-7)17-11-18-10(16)19-20(9)11/h1-5,8-9H,6H2,(H3,16,17,18,19)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6896 kcal/mol

Physical Properties
Molecular Weight: 283.257 g/mol	logS: -3.79971	SlogP: 3.1315	Reactive groups: 0

Topological Properties
Globularity: 0.241317	Sterimol/B1: 2.4752	Sterimol/B2: 3.03262	Sterimol/B3: 5.15933
Sterimol/B4: 6.43873	Sterimol/L: 12.5428

Surface and Volume Properties
Accessible surface: 452.452	Positive charged surface: 238.802	Negative charged surface: 213.65	Volume: 230.625
Hydrophobic surface: 213.958	Hydrophilic surface: 238.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.