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MMsINC code: MMs02417331

Type: Neutral
Formula: C₁₄H₁₄FN₃O₅

SMILES:

Fc1ccc(OCC(=O)C(=[N+]=[N-])C(=O)NCC(OCC)=O)cc1

InChI:

InChI=1/C14H14FN3O5/c1-2-22-12(20)7-17-14(21)13(18-16)11(19)8-23-10-5-3-9(15)4-6-10/h3-6H,2,7-8H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5353 kcal/mol

Physical Properties
Molecular Weight: 323.28 g/mol	logS: -3.52236	SlogP: 0.1237	Reactive groups: 1

Topological Properties
Globularity: 0.00575589	Sterimol/B1: 2.37524	Sterimol/B2: 2.37684	Sterimol/B3: 3.82284
Sterimol/B4: 4.26356	Sterimol/L: 20.9789

Surface and Volume Properties
Accessible surface: 578.695	Positive charged surface: 316.781	Negative charged surface: 261.913	Volume: 278.5
Hydrophobic surface: 374.348	Hydrophilic surface: 204.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.