MMsINC Database Search


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MMsINC code: MMs01120909

Type: Ionized
Formula: C₁₅H₂₂F₃N₄O+

SMILES:

FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)C([NH3+])C(C)C

InChI:

InChI=1/C15H21F3N4O/c1-10(2)12(19)14(23)22-8-6-21(7-9-22)13-11(15(16,17)18)4-3-5-20-13/h3-5,10,12H,6-9,19H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6389 kcal/mol

Physical Properties
Molecular Weight: 331.362 g/mol	logS: -2.0351	SlogP: 1.327	Reactive groups: 0

Topological Properties
Globularity: 0.108034	Sterimol/B1: 2.3667	Sterimol/B2: 2.82714	Sterimol/B3: 5.22708
Sterimol/B4: 6.06094	Sterimol/L: 15.8124

Surface and Volume Properties
Accessible surface: 534.677	Positive charged surface: 364.592	Negative charged surface: 170.085	Volume: 300.375
Hydrophobic surface: 327.301	Hydrophilic surface: 207.376

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

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:

MMs01120908
COMGENEX-ZINC00251380