MMsINC Database Search


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MMsINC code: MMs02908427

Type: Neutral
Formula: C₁₃H₁₂F₃N₃O₃

SMILES:

FC(F)(F)c1nc2c(n1CC(OC(C(=O)N)C)=O)cccc2

InChI:

InChI=1/C13H12F3N3O3/c1-7(11(17)21)22-10(20)6-19-9-5-3-2-4-8(9)18-12(19)13(14,15)16/h2-5,7H,6H2,1H3,(H2,17,21)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6505 kcal/mol

Physical Properties
Molecular Weight: 315.251 g/mol	logS: -3.6009	SlogP: 2.05	Reactive groups: 1

Topological Properties
Globularity: 0.0766933	Sterimol/B1: 2.23899	Sterimol/B2: 4.22773	Sterimol/B3: 4.69735
Sterimol/B4: 5.93855	Sterimol/L: 14.0991

Surface and Volume Properties
Accessible surface: 503.708	Positive charged surface: 249.693	Negative charged surface: 254.015	Volume: 254.125
Hydrophobic surface: 242.643	Hydrophilic surface: 261.065

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.