MMsINC Database Search


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MMsINC code: MMs02609625

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)c1cc2cccnc2nc1C

InChI:

InChI=1/C18H14F3N3O/c1-11-15(9-13-5-3-7-22-16(13)24-11)17(25)23-10-12-4-2-6-14(8-12)18(19,20)21/h2-9H,10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5907 kcal/mol

Physical Properties
Molecular Weight: 345.324 g/mol	logS: -5.70887	SlogP: 4.46492	Reactive groups: 0

Topological Properties
Globularity: 0.0855765	Sterimol/B1: 1.969	Sterimol/B2: 3.66907	Sterimol/B3: 4.71633
Sterimol/B4: 8.71214	Sterimol/L: 15.9045

Surface and Volume Properties
Accessible surface: 568.075	Positive charged surface: 289.373	Negative charged surface: 273.141	Volume: 299
Hydrophobic surface: 390.57	Hydrophilic surface: 177.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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.