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MMsINC code: MMs01011494

Type: Neutral
Formula: C₁₉H₁₂FN₃O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2757 kcal/mol

Physical Properties
Molecular Weight: 349.321 g/mol	logS: -6.33931	SlogP: 3.8348	Reactive groups: 0

Topological Properties
Globularity: 0.0218124	Sterimol/B1: 2.827	Sterimol/B2: 3.18309	Sterimol/B3: 3.33691
Sterimol/B4: 6.45251	Sterimol/L: 17.1675

Surface and Volume Properties
Accessible surface: 550.17	Positive charged surface: 285.122	Negative charged surface: 254.931	Volume: 302.125
Hydrophobic surface: 341.982	Hydrophilic surface: 208.188

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01011495
CHEMDIV-ZINC06749024