MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01554820

Type: Tautomer
Formula: C₁₇H₁₆F₃N₅O₃

SMILES:

FC(F)(F)c1ccc(NC(=O)C(n2c3c(nc2)N(C)C(=O)N(C)C3=O)C)cc1

InChI:

InChI=1/C17H16F3N5O3/c1-9(14(26)22-11-6-4-10(5-7-11)17(18,19)20)25-8-21-13-12(25)15(27)24(3)16(28)23(13)2/h4-9H,1-3H3,(H,22,26)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4295 kcal/mol

Physical Properties
Molecular Weight: 395.341 g/mol	logS: -4.06852	SlogP: 3.1504	Reactive groups: 0

Topological Properties
Globularity: 0.117407	Sterimol/B1: 2.02671	Sterimol/B2: 3.81179	Sterimol/B3: 5.52885
Sterimol/B4: 7.44492	Sterimol/L: 17.1447

Surface and Volume Properties
Accessible surface: 613.553	Positive charged surface: 358.901	Negative charged surface: 254.652	Volume: 326
Hydrophobic surface: 365.183	Hydrophilic surface: 248.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01554819
ENAMINE-ZINC04829843