MMsINC Database Search


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MMsINC code: MMs03186720

Type: Neutral
Formula: C₁₅H₁₅F₃N₆O

SMILES:

FC(F)(F)c1nc(NCCOC)c2nnn(c2n1)Cc1ccccc1

InChI:

InChI=1/C15H15F3N6O/c1-25-8-7-19-12-11-13(21-14(20-12)15(16,17)18)24(23-22-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.643 kcal/mol

Physical Properties
Molecular Weight: 352.32 g/mol	logS: -3.62466	SlogP: 2.9246	Reactive groups: 0

Topological Properties
Globularity: 0.0910471	Sterimol/B1: 2.46581	Sterimol/B2: 3.21684	Sterimol/B3: 4.96893
Sterimol/B4: 8.40356	Sterimol/L: 15.9351

Surface and Volume Properties
Accessible surface: 591.214	Positive charged surface: 351.079	Negative charged surface: 240.136	Volume: 298.875
Hydrophobic surface: 373.844	Hydrophilic surface: 217.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.