MMsINC Database Search


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MMsINC code: MMs00505472

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2cccnc2)c(N2CCCCC2)cc1

InChI:

InChI=1/C18H18F3N3O/c19-18(20,21)14-6-7-16(24-9-2-1-3-10-24)15(11-14)23-17(25)13-5-4-8-22-12-13/h4-8,11-12H,1-3,9-10H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.484 kcal/mol

Physical Properties
Molecular Weight: 349.356 g/mol	logS: -3.83484	SlogP: 4.6545	Reactive groups: 0

Topological Properties
Globularity: 0.0917019	Sterimol/B1: 3.46492	Sterimol/B2: 3.8341	Sterimol/B3: 4.47869
Sterimol/B4: 8.1422	Sterimol/L: 13.9957

Surface and Volume Properties
Accessible surface: 569.948	Positive charged surface: 339.731	Negative charged surface: 230.217	Volume: 309.625
Hydrophobic surface: 412.042	Hydrophilic surface: 157.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.