MMsINC Database Search


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MMsINC code: MMs02612784

Type: Neutral
Formula: C₂₁H₁₃F₃N₄

SMILES:

FC(F)(F)c1ncc(cc1)-c1nc(c(cn1)-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C21H13F3N4/c22-21(23,24)18-7-6-16(12-26-18)20-27-13-17(14-8-10-25-11-9-14)19(28-20)15-4-2-1-3-5-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.981 kcal/mol

Physical Properties
Molecular Weight: 378.357 g/mol	logS: -6.48815	SlogP: 5.5979	Reactive groups: 0

Topological Properties
Globularity: 0.0331625	Sterimol/B1: 2.63357	Sterimol/B2: 2.63857	Sterimol/B3: 3.59125
Sterimol/B4: 8.34688	Sterimol/L: 16.432

Surface and Volume Properties
Accessible surface: 585.831	Positive charged surface: 315.796	Negative charged surface: 259.045	Volume: 330.375
Hydrophobic surface: 428.411	Hydrophilic surface: 157.42

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.