MMsINC Database Search


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MMsINC code: MMs01938787

Type: Ionized
Formula: C₁₃H₁₇FN₃O+

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C13H16FN3O/c1-17(2)6-5-15-13(18)12-8-9-7-10(14)3-4-11(9)16-12/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7458 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -2.14231	SlogP: 0.1813	Reactive groups: 0

Topological Properties
Globularity: 0.0225059	Sterimol/B1: 2.39415	Sterimol/B2: 3.51343	Sterimol/B3: 3.83186
Sterimol/B4: 4.85999	Sterimol/L: 16.8874

Surface and Volume Properties
Accessible surface: 500.842	Positive charged surface: 339.766	Negative charged surface: 155.002	Volume: 245.5
Hydrophobic surface: 369.296	Hydrophilic surface: 131.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01938786
IBS-ZINC05322683