MMsINC Database Search


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MMsINC code: MMs02117340

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1nc2c(n1C(C(=O)NCc1ccc(OC)cc1)C)cccc2

InChI:

InChI=1/C19H18F3N3O2/c1-12(17(26)23-11-13-7-9-14(27-2)10-8-13)25-16-6-4-3-5-15(16)24-18(25)19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,26)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7649 kcal/mol

Physical Properties
Molecular Weight: 377.366 g/mol	logS: -4.90502	SlogP: 4.6145	Reactive groups: 0

Topological Properties
Globularity: 0.0570951	Sterimol/B1: 2.19667	Sterimol/B2: 4.97548	Sterimol/B3: 5.59237
Sterimol/B4: 5.78232	Sterimol/L: 18.5843

Surface and Volume Properties
Accessible surface: 620.995	Positive charged surface: 341.679	Negative charged surface: 279.316	Volume: 331.5
Hydrophobic surface: 439.3	Hydrophilic surface: 181.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.