MMsINC Database Search


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MMsINC code: MMs01204886

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)-c1nc(on1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C18H14F3N3O2/c19-18(20,21)14-8-6-12(7-9-14)16-23-15(26-24-16)10-11-22-17(25)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2875 kcal/mol

Physical Properties
Molecular Weight: 361.323 g/mol	logS: -6.21578	SlogP: 4.03937	Reactive groups: 0

Topological Properties
Globularity: 0.0335063	Sterimol/B1: 3.11718	Sterimol/B2: 3.12857	Sterimol/B3: 3.94516
Sterimol/B4: 4.62524	Sterimol/L: 20.896

Surface and Volume Properties
Accessible surface: 609.085	Positive charged surface: 280.994	Negative charged surface: 328.09	Volume: 308.875
Hydrophobic surface: 414.674	Hydrophilic surface: 194.411

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.