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MMsINC code: MMs01541292

Type: Neutral
Formula: C₁₇H₁₅FN₃O₃+

SMILES:

Fc1cc(NC(=O)COC(=O)c2[nH+]c3n(c2)C=CC=C3)c(cc1)C

InChI:

InChI=1/C17H14FN3O3/c1-11-5-6-12(18)8-13(11)20-16(22)10-24-17(23)14-9-21-7-3-2-4-15(21)19-14/h2-9H,10H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9707 kcal/mol

Physical Properties
Molecular Weight: 328.323 g/mol	logS: -3.57786	SlogP: 2.04272	Reactive groups: 0

Topological Properties
Globularity: 0.0035358	Sterimol/B1: 2.38456	Sterimol/B2: 2.3889	Sterimol/B3: 2.94523
Sterimol/B4: 7.10532	Sterimol/L: 18.623

Surface and Volume Properties
Accessible surface: 577.555	Positive charged surface: 357.694	Negative charged surface: 219.861	Volume: 302.75
Hydrophobic surface: 424.817	Hydrophilic surface: 152.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01541293
ENAMINE-ZINC04485118