MMsINC Database Search


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MMsINC code: MMs00797555

Type: Neutral
Formula: C₁₂H₁₈F₃N₃

SMILES:

FC(F)(F)c1ccc(nc1)NCCN(CC)CC

InChI:

InChI=1/C12H18F3N3/c1-3-18(4-2)8-7-16-11-6-5-10(9-17-11)12(13,14)15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7407 kcal/mol

Physical Properties
Molecular Weight: 261.291 g/mol	logS: -1.84332	SlogP: 3.1656	Reactive groups: 0

Topological Properties
Globularity: 0.05049	Sterimol/B1: 2.16178	Sterimol/B2: 2.46406	Sterimol/B3: 4.27612
Sterimol/B4: 6.44767	Sterimol/L: 14.7834

Surface and Volume Properties
Accessible surface: 493.879	Positive charged surface: 303.071	Negative charged surface: 190.808	Volume: 240.75
Hydrophobic surface: 297.934	Hydrophilic surface: 195.945

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00797557
CHEMBRIDGE-ZINC04840095