MMsINC Database Search


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MMsINC code: MMs00279308

Type: Ionized
Formula: C₁₄H₁₉FN₃O₃+

SMILES:

Fc1cc(NC(=O)C(=O)NCC[NH+]2CCOCC2)ccc1

InChI:

InChI=1/C14H18FN3O3/c15-11-2-1-3-12(10-11)17-14(20)13(19)16-4-5-18-6-8-21-9-7-18/h1-3,10H,4-9H2,(H,16,19)(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3965 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -2.2195	SlogP: -1.2045	Reactive groups: 0

Topological Properties
Globularity: 0.0393323	Sterimol/B1: 2.43668	Sterimol/B2: 3.15948	Sterimol/B3: 3.56294
Sterimol/B4: 5.21077	Sterimol/L: 17.8492

Surface and Volume Properties
Accessible surface: 544.724	Positive charged surface: 383.92	Negative charged surface: 160.804	Volume: 275.75
Hydrophobic surface: 414.876	Hydrophilic surface: 129.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00279307
ASINEX-ZINC02849121