MMsINC Database Search


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MMsINC code: MMs02208893

Type: Neutral
Formula: C₂₂H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2ccncc2)ccc1

InChI:

InChI=1/C22H14F3N3O/c23-22(24,25)16-4-3-5-17(14-16)28-20(9-8-15-10-12-26-13-11-15)27-19-7-2-1-6-18(19)21(28)29/h1-14H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.558 kcal/mol

Physical Properties
Molecular Weight: 393.368 g/mol	logS: -5.98145	SlogP: 5.8157	Reactive groups: 0

Topological Properties
Globularity: 0.0989924	Sterimol/B1: 3.9135	Sterimol/B2: 4.45389	Sterimol/B3: 5.9494
Sterimol/B4: 7.07802	Sterimol/L: 15.245

Surface and Volume Properties
Accessible surface: 615.171	Positive charged surface: 311.312	Negative charged surface: 303.859	Volume: 343.375
Hydrophobic surface: 457.789	Hydrophilic surface: 157.382

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.