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MMsINC code: MMs03939878

Type: Neutral
Formula: C₁₉H₁₅N₃O₅

SMILES:

O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C\Nc1ccccc1C(O)=O

InChI:

InChI=1/C19H15N3O5/c1-11-6-8-12(9-7-11)22-17(24)14(16(23)21-19(22)27)10-20-15-5-3-2-4-13(15)18(25)26/h2-10,20H,1H3,(H,25,26)(H,21,23,27)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4339 kcal/mol

Physical Properties
Molecular Weight: 365.345 g/mol	logS: -4.56194	SlogP: 2.27202	Reactive groups: 0

Topological Properties
Globularity: 0.0322345	Sterimol/B1: 3.33837	Sterimol/B2: 3.547	Sterimol/B3: 3.61316
Sterimol/B4: 8.17374	Sterimol/L: 17.1577

Surface and Volume Properties
Accessible surface: 587.075	Positive charged surface: 327.481	Negative charged surface: 259.594	Volume: 322.5
Hydrophobic surface: 379.478	Hydrophilic surface: 207.597

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03939879
SPECS-ZINC04619183