MMsINC Database Search


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MMsINC code: MMs00192867

Type: Neutral
Formula: C₁₆H₁₄F₃N₅O₃

SMILES:

FC(F)(F)c1ccccc1NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H14F3N5O3/c1-22-13-12(14(26)23(2)15(22)27)24(8-20-13)7-11(25)21-10-6-4-3-5-9(10)16(17,18)19/h3-6,8H,7H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9647 kcal/mol

Physical Properties
Molecular Weight: 381.314 g/mol	logS: -3.74131	SlogP: 2.7603	Reactive groups: 0

Topological Properties
Globularity: 0.101	Sterimol/B1: 2.49439	Sterimol/B2: 4.2034	Sterimol/B3: 5.47418
Sterimol/B4: 5.49152	Sterimol/L: 15.9121

Surface and Volume Properties
Accessible surface: 571.232	Positive charged surface: 345.539	Negative charged surface: 225.693	Volume: 309.375
Hydrophobic surface: 369.317	Hydrophilic surface: 201.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.