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MMsINC code: MMs01011495

Type: Ionized
Formula: C₁₉H₁₁FN₃O₃-

SMILES:

Fc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(=O)[O-])-c1cc(O)ccc1

InChI:

InChI=1/C19H12FN3O3/c20-12-6-4-10(5-7-12)17-16-14(19(25)26)9-15(21-18(16)23-22-17)11-2-1-3-13(24)8-11/h1-9,24H,(H,25,26)(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4993 kcal/mol

Physical Properties
Molecular Weight: 348.313 g/mol	logS: -6.59976	SlogP: 2.5001	Reactive groups: 0

Topological Properties
Globularity: 0.0295632	Sterimol/B1: 2.77153	Sterimol/B2: 3.29195	Sterimol/B3: 3.9663
Sterimol/B4: 6.06527	Sterimol/L: 17.4887

Surface and Volume Properties
Accessible surface: 554.775	Positive charged surface: 259.07	Negative charged surface: 286.538	Volume: 304
Hydrophobic surface: 353.596	Hydrophilic surface: 201.179

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs01011494
CHEMDIV-ZINC06749024