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MMsINC code: MMs01583870

Type: Tautomer
Formula: C₁₄H₁₆FN₃O₃

SMILES:

Fc1ccc(NC(=O)/C(/[N+](=O)[O-])=C/2\NCCCCC\2)cc1

InChI:

InChI=1/C14H16FN3O3/c15-10-5-7-11(8-6-10)17-14(19)13(18(20)21)12-4-2-1-3-9-16-12/h5-8,16H,1-4,9H2,(H,17,19)/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.983 kcal/mol

Physical Properties
Molecular Weight: 293.298 g/mol	logS: -3.68259	SlogP: 2.4161	Reactive groups: 1

Topological Properties
Globularity: 0.0655446	Sterimol/B1: 2.7157	Sterimol/B2: 3.77256	Sterimol/B3: 3.98595
Sterimol/B4: 5.4121	Sterimol/L: 14.5207

Surface and Volume Properties
Accessible surface: 481.013	Positive charged surface: 282.465	Negative charged surface: 198.548	Volume: 256.125
Hydrophobic surface: 371.71	Hydrophilic surface: 109.303

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

MMs01583869
ENAMINE-ZINC05072762