MMsINC Database Search


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MMsINC code: MMs01419272

Type: Ionized
Formula: C₁₇H₁₉F₃N₅O+

SMILES:

FC(F)(F)c1ccccc1NC(=O)C[NH+]1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H18F3N5O/c18-17(19,20)13-4-1-2-5-14(13)23-15(26)12-24-8-10-25(11-9-24)16-21-6-3-7-22-16/h1-7H,8-12H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0577 kcal/mol

Physical Properties
Molecular Weight: 366.367 g/mol	logS: -3.89221	SlogP: 1.1505	Reactive groups: 0

Topological Properties
Globularity: 0.0807611	Sterimol/B1: 2.90963	Sterimol/B2: 3.35671	Sterimol/B3: 5.1588
Sterimol/B4: 5.60032	Sterimol/L: 18.5445

Surface and Volume Properties
Accessible surface: 599.919	Positive charged surface: 391.341	Negative charged surface: 208.578	Volume: 322.5
Hydrophobic surface: 425.92	Hydrophilic surface: 173.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01419271
ENAMINE-ZINC03399675