MMsINC Database Search


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MMsINC code: MMs00841132

Type: Neutral
Formula: C₁₆H₁₇F₄N₄+

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)N1CC[NH+](CC1)C

InChI:

InChI=1/C16H16F4N4/c1-23-6-8-24(9-7-23)15-21-13(10-14(22-15)16(18,19)20)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.628 kcal/mol

Physical Properties
Molecular Weight: 341.332 g/mol	logS: -4.73886	SlogP: 1.9477	Reactive groups: 0

Topological Properties
Globularity: 0.0411221	Sterimol/B1: 2.77993	Sterimol/B2: 3.66589	Sterimol/B3: 3.82636
Sterimol/B4: 7.79183	Sterimol/L: 15.6058

Surface and Volume Properties
Accessible surface: 559.629	Positive charged surface: 338.425	Negative charged surface: 217.03	Volume: 295.875
Hydrophobic surface: 377.188	Hydrophilic surface: 182.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs00841133
CHEMDIV-ZINC00213204