MMsINC Database Search


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MMsINC code: MMs03469678

Type: Neutral
Formula: C₁₅H₁₃F₃N₆

SMILES:

FC(F)(F)c1ccc(cc1)CCc1nc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C15H13F3N6/c16-15(17,18)9-4-1-8(2-5-9)3-6-10-7-21-13-11(22-10)12(19)23-14(20)24-13/h1-2,4-5,7H,3,6H2,(H4,19,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6119 kcal/mol

Physical Properties
Molecular Weight: 334.305 g/mol	logS: -4.25263	SlogP: 2.69964	Reactive groups: 0

Topological Properties
Globularity: 0.0169464	Sterimol/B1: 2.49249	Sterimol/B2: 2.97365	Sterimol/B3: 3.06574
Sterimol/B4: 5.94239	Sterimol/L: 18.0405

Surface and Volume Properties
Accessible surface: 545.913	Positive charged surface: 309.185	Negative charged surface: 236.728	Volume: 279
Hydrophobic surface: 221.788	Hydrophilic surface: 324.125

Pharmacophoric Properties
Hydrogen bond donors: 2	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.