MMsINC Database Search


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MMsINC code: MMs03051607

Type: Neutral
Formula: C₁₃H₁₁F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc2NCCc12)N

InChI:

InChI=1/C13H11F3N4/c14-13(15,16)8-3-1-2-7(6-8)10-9-4-5-18-11(9)20-12(17)19-10/h1-3,6H,4-5H2,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3015 kcal/mol

Physical Properties
Molecular Weight: 280.253 g/mol	logS: -4.35368	SlogP: 3.02407	Reactive groups: 0

Topological Properties
Globularity: 0.0587191	Sterimol/B1: 2.097	Sterimol/B2: 2.46921	Sterimol/B3: 4.05904
Sterimol/B4: 7.56349	Sterimol/L: 12.9811

Surface and Volume Properties
Accessible surface: 465.028	Positive charged surface: 257.331	Negative charged surface: 204.084	Volume: 233.25
Hydrophobic surface: 194.353	Hydrophilic surface: 270.675

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.