MMsINC Database Search


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MMsINC code: MMs00558092

Type: Neutral
Formula: C₁₇H₁₃F₄N₃O₂

SMILES:

FC(OC)(C(=O)NC=1c2nc(cn2C=CC=1)-c1ccccc1)C(F)(F)F

InChI:

InChI=1/C17H13F4N3O2/c1-26-16(18,17(19,20)21)15(25)23-12-8-5-9-24-10-13(22-14(12)24)11-6-3-2-4-7-11/h2-10H,1H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.252 kcal/mol

Physical Properties
Molecular Weight: 367.302 g/mol	logS: -4.8543	SlogP: 4.2058	Reactive groups: 1

Topological Properties
Globularity: 0.100946	Sterimol/B1: 2.25898	Sterimol/B2: 3.11543	Sterimol/B3: 6.09448
Sterimol/B4: 8.60789	Sterimol/L: 14.2937

Surface and Volume Properties
Accessible surface: 562.08	Positive charged surface: 276.788	Negative charged surface: 285.292	Volume: 300.375
Hydrophobic surface: 404.592	Hydrophilic surface: 157.488

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.