MMsINC Database Search


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MMsINC code: MMs02545527

Type: Neutral
Formula: C₁₁H₁₃F₃N₆

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cn(nc1C)CC)NN

InChI:

InChI=1/C11H13F3N6/c1-3-20-5-7(6(2)19-20)8-4-9(11(12,13)14)17-10(16-8)18-15/h4-5H,3,15H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6246 kcal/mol

Physical Properties
Molecular Weight: 286.261 g/mol	logS: -3.16559	SlogP: 2.55072	Reactive groups: 0

Topological Properties
Globularity: 0.0297579	Sterimol/B1: 2.45043	Sterimol/B2: 3.57121	Sterimol/B3: 5.17454
Sterimol/B4: 5.20889	Sterimol/L: 14.7269

Surface and Volume Properties
Accessible surface: 502.742	Positive charged surface: 284.236	Negative charged surface: 218.506	Volume: 240.75
Hydrophobic surface: 221.363	Hydrophilic surface: 281.379

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.