MMsINC Database Search


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MMsINC code: MMs01205923

Type: Ionized
Formula: C₁₅H₁₇F₄N₄O+

SMILES:

Fc1cc(-n2ncc(C(=O)NCC[NH+](C)C)c2C(F)(F)F)ccc1

InChI:

InChI=1/C15H16F4N4O/c1-22(2)7-6-20-14(24)12-9-21-23(13(12)15(17,18)19)11-5-3-4-10(16)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8054 kcal/mol

Physical Properties
Molecular Weight: 345.32 g/mol	logS: -3.06287	SlogP: 1.216	Reactive groups: 0

Topological Properties
Globularity: 0.0432605	Sterimol/B1: 2.39142	Sterimol/B2: 2.81207	Sterimol/B3: 5.15009
Sterimol/B4: 5.30825	Sterimol/L: 18.083

Surface and Volume Properties
Accessible surface: 562.697	Positive charged surface: 346.522	Negative charged surface: 216.175	Volume: 295.875
Hydrophobic surface: 376.048	Hydrophilic surface: 186.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01205922
COMGENEX-ZINC06773945