MMsINC Database Search


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MMsINC code: MMs01833125

Type: Neutral
Formula: C₁₈H₁₂F₃N₅O

SMILES:

FC(F)(F)C(=O)NCc1n2N=C(c3c(-c2nn1)cccc3)c1ccccc1

InChI:

InChI=1/C18H12F3N5O/c19-18(20,21)17(27)22-10-14-23-24-16-13-9-5-4-8-12(13)15(25-26(14)16)11-6-2-1-3-7-11/h1-9H,10H2,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.005 kcal/mol

Physical Properties
Molecular Weight: 371.322 g/mol	logS: -6.05233	SlogP: 3.424	Reactive groups: 0

Topological Properties
Globularity: 0.065913	Sterimol/B1: 2.46776	Sterimol/B2: 3.29853	Sterimol/B3: 3.55373
Sterimol/B4: 9.92085	Sterimol/L: 14.777

Surface and Volume Properties
Accessible surface: 580.966	Positive charged surface: 256.033	Negative charged surface: 324.933	Volume: 309.25
Hydrophobic surface: 361.827	Hydrophilic surface: 219.139

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.