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MMsINC code: MMs02858023

Type: Ionized
Formula: C₁₈H₁₃FN₃O₃-

SMILES:

Fc1ccc(N2NC(=C)\C(=C/Nc3ccccc3C(=O)[O-])\C2=O)cc1

InChI:

InChI=1/C18H14FN3O3/c1-11-15(10-20-16-5-3-2-4-14(16)18(24)25)17(23)22(21-11)13-8-6-12(19)7-9-13/h2-10,20-21H,1H2,(H,24,25)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3757 kcal/mol

Physical Properties
Molecular Weight: 338.318 g/mol	logS: -4.28668	SlogP: 1.5501	Reactive groups: 1

Topological Properties
Globularity: 0.00409381	Sterimol/B1: 2.15201	Sterimol/B2: 2.29838	Sterimol/B3: 2.80458
Sterimol/B4: 9.09887	Sterimol/L: 17.5928

Surface and Volume Properties
Accessible surface: 560.793	Positive charged surface: 262.563	Negative charged surface: 298.23	Volume: 302.25
Hydrophobic surface: 409.498	Hydrophilic surface: 151.295

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

MMs02858022
PUBCHEM-ZINC02027863