MMsINC Database Search


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MMsINC code: MMs01663137

Type: Neutral
Formula: C₁₈H₁₇F₃N₄O

SMILES:

FC(F)(F)CNC(=O)Cn1c2c(nc1NCc1ccccc1)cccc2

InChI:

InChI=1/C18H17F3N4O/c19-18(20,21)12-23-16(26)11-25-15-9-5-4-8-14(15)24-17(25)22-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2677 kcal/mol

Physical Properties
Molecular Weight: 362.355 g/mol	logS: -5.12025	SlogP: 4.2796	Reactive groups: 0

Topological Properties
Globularity: 0.0891597	Sterimol/B1: 3.40768	Sterimol/B2: 3.72287	Sterimol/B3: 6.22081
Sterimol/B4: 7.70262	Sterimol/L: 15.5596

Surface and Volume Properties
Accessible surface: 625.236	Positive charged surface: 324.227	Negative charged surface: 301.009	Volume: 317
Hydrophobic surface: 442.482	Hydrophilic surface: 182.754

Pharmacophoric Properties
Hydrogen bond donors: 2	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.