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MMsINC code: MMs01797254

Type: Neutral
Formula: C₁₉H₁₅N₃O₄

SMILES:

O=C1N(C(Cc2c3c([nH]c2)cccc3)C(O)=O)C(=O)Nc2c1cccc2

InChI:

InChI=1/C19H15N3O4/c23-17-13-6-2-4-8-15(13)21-19(26)22(17)16(18(24)25)9-11-10-20-14-7-3-1-5-12(11)14/h1-8,10,16,20H,9H2,(H,21,26)(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8625 kcal/mol

Physical Properties
Molecular Weight: 349.346 g/mol	logS: -3.94702	SlogP: 2.85147	Reactive groups: 0

Topological Properties
Globularity: 0.260783	Sterimol/B1: 2.16752	Sterimol/B2: 3.93435	Sterimol/B3: 5.949
Sterimol/B4: 7.81946	Sterimol/L: 12.4854

Surface and Volume Properties
Accessible surface: 523.674	Positive charged surface: 294.422	Negative charged surface: 226.455	Volume: 309.75
Hydrophobic surface: 331.233	Hydrophilic surface: 192.441

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01797255
IBS-ZINC02158649