MMsINC Database Search


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MMsINC code: MMs01341055

Type: Neutral
Formula: C₂₁H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1nn(c(c1-c1ncccc1)-c1ccc(O)cc1O)-c1ccccc1

InChI:

InChI=1/C21H14F3N3O2/c22-21(23,24)20-18(16-8-4-5-11-25-16)19(15-10-9-14(28)12-17(15)29)27(26-20)13-6-2-1-3-7-13/h1-12,28-29H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.15 kcal/mol

Physical Properties
Molecular Weight: 397.356 g/mol	logS: -5.55658	SlogP: 5.3428	Reactive groups: 0

Topological Properties
Globularity: 0.13487	Sterimol/B1: 3.54671	Sterimol/B2: 4.2514	Sterimol/B3: 5.81569
Sterimol/B4: 7.47287	Sterimol/L: 15.1916

Surface and Volume Properties
Accessible surface: 593.276	Positive charged surface: 302.582	Negative charged surface: 290.694	Volume: 336.875
Hydrophobic surface: 399.397	Hydrophilic surface: 193.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.