MMsINC Database Search


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MMsINC code: MMs00803940

Type: Neutral
Formula: C₁₁H₁₆F₃N₃

SMILES:

FC(F)(F)c1ccc(nc1)NCCCN(C)C

InChI:

InChI=1/C11H16F3N3/c1-17(2)7-3-6-15-10-5-4-9(8-16-10)11(12,13)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0497 kcal/mol

Physical Properties
Molecular Weight: 247.264 g/mol	logS: -1.39067	SlogP: 2.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0292428	Sterimol/B1: 2.4306	Sterimol/B2: 2.45722	Sterimol/B3: 3.55155
Sterimol/B4: 4.5989	Sterimol/L: 15.9938

Surface and Volume Properties
Accessible surface: 474.127	Positive charged surface: 321.132	Negative charged surface: 152.994	Volume: 227.5
Hydrophobic surface: 316.786	Hydrophilic surface: 157.341

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

MMs00803942
CHEMBRIDGE-ZINC04857338