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MMsINC code: MMs03808851

Type: Ionized
Formula: C₁₉H₁₄N₃O₄-

SMILES:

O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOCCC(=O)[O-]

InChI:

InChI=1/C19H15N3O4/c23-15(24)9-10-26-22-17-12-6-2-4-8-14(12)20-18(17)16-11-5-1-3-7-13(11)21-19(16)25/h1-8,20,22H,9-10H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0032 kcal/mol

Physical Properties
Molecular Weight: 348.338 g/mol	logS: -4.45667	SlogP: 1.5122	Reactive groups: 0

Topological Properties
Globularity: 0.0860755	Sterimol/B1: 3.43666	Sterimol/B2: 3.65999	Sterimol/B3: 4.24258
Sterimol/B4: 10.327	Sterimol/L: 13.7731

Surface and Volume Properties
Accessible surface: 570.102	Positive charged surface: 285.44	Negative charged surface: 280.266	Volume: 312.875
Hydrophobic surface: 384.013	Hydrophilic surface: 186.089

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03808850
PUBCHEM-ZINC06583600