MMsINC Database Search


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MMsINC code: MMs02701320

Type: Neutral
Formula: C₁₈H₁₃F₃N₄

SMILES:

FC(F)(F)c1ccccc1CNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C18H13F3N4/c19-18(20,21)13-7-3-1-5-11(13)9-22-17-16-15(23-10-24-17)12-6-2-4-8-14(12)25-16/h1-8,10,25H,9H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0783 kcal/mol

Physical Properties
Molecular Weight: 342.324 g/mol	logS: -5.32529	SlogP: 5.3199	Reactive groups: 0

Topological Properties
Globularity: 0.085381	Sterimol/B1: 2.43728	Sterimol/B2: 3.84872	Sterimol/B3: 6.24594
Sterimol/B4: 6.51694	Sterimol/L: 16.2951

Surface and Volume Properties
Accessible surface: 553.909	Positive charged surface: 282.898	Negative charged surface: 264.746	Volume: 294.625
Hydrophobic surface: 376.526	Hydrophilic surface: 177.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.