MMsINC Database Search


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MMsINC code: MMs00560434

Type: Neutral
Formula: C₁₄H₁₄F₃N₉

SMILES:

FC(F)(F)c1ccc(cc1)-c1nn(nn1)Cc1nc(nc(n1)N)N(C)C

InChI:

InChI=1/C14H14F3N9/c1-25(2)13-20-10(19-12(18)21-13)7-26-23-11(22-24-26)8-3-5-9(6-4-8)14(15,16)17/h3-6H,7H2,1-2H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.55894 kcal/mol

Physical Properties
Molecular Weight: 365.323 g/mol	logS: -4.48849	SlogP: 1.8183	Reactive groups: 0

Topological Properties
Globularity: 0.0800077	Sterimol/B1: 2.07167	Sterimol/B2: 3.52002	Sterimol/B3: 4.93474
Sterimol/B4: 7.50249	Sterimol/L: 17.6478

Surface and Volume Properties
Accessible surface: 610.54	Positive charged surface: 374.6	Negative charged surface: 235.94	Volume: 302.5
Hydrophobic surface: 316.483	Hydrophilic surface: 294.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.