MMsINC Database Search


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MMsINC code: MMs02795779

Type: Neutral
Formula: C₁₈H₁₇F₃N₄

SMILES:

FC(F)(F)c1nc(N(CCc2ccncc2)CC)c2c(n1)cccc2

InChI:

InChI=1/C18H17F3N4/c1-2-25(12-9-13-7-10-22-11-8-13)16-14-5-3-4-6-15(14)23-17(24-16)18(19,20)21/h3-8,10-11H,2,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.508 kcal/mol

Physical Properties
Molecular Weight: 346.356 g/mol	logS: -4.1599	SlogP: 4.42407	Reactive groups: 0

Topological Properties
Globularity: 0.225289	Sterimol/B1: 2.53456	Sterimol/B2: 4.74095	Sterimol/B3: 6.22414
Sterimol/B4: 7.30634	Sterimol/L: 14.4728

Surface and Volume Properties
Accessible surface: 573.189	Positive charged surface: 324.874	Negative charged surface: 246.545	Volume: 313
Hydrophobic surface: 395.617	Hydrophilic surface: 177.572

Pharmacophoric Properties
Hydrogen bond donors: 0	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.