MMsINC Database Search


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MMsINC code: MMs01530985

Type: Neutral
Formula: C₁₃H₁₂F₃N₃O

SMILES:

FC(F)(F)c1cc2ncn(c2cc1)\C=C\NC(=O)CC

InChI:

InChI=1/C13H12F3N3O/c1-2-12(20)17-5-6-19-8-18-10-7-9(13(14,15)16)3-4-11(10)19/h3-8H,2H2,1H3,(H,17,20)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4422 kcal/mol

Physical Properties
Molecular Weight: 283.253 g/mol	logS: -3.17616	SlogP: 3.321	Reactive groups: 0

Topological Properties
Globularity: 0.00931506	Sterimol/B1: 2.63717	Sterimol/B2: 2.63908	Sterimol/B3: 3.90637
Sterimol/B4: 3.96551	Sterimol/L: 17.1726

Surface and Volume Properties
Accessible surface: 489.583	Positive charged surface: 235.32	Negative charged surface: 254.263	Volume: 241.375
Hydrophobic surface: 287.141	Hydrophilic surface: 202.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.