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MMsINC code: MMs03808850

Type: Neutral
Formula: C₁₉H₁₅N₃O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.848 kcal/mol

Physical Properties
Molecular Weight: 349.346 g/mol	logS: -4.19622	SlogP: 2.8469	Reactive groups: 0

Topological Properties
Globularity: 0.0994325	Sterimol/B1: 2.85457	Sterimol/B2: 3.07521	Sterimol/B3: 4.71613
Sterimol/B4: 10.355	Sterimol/L: 15.0032

Surface and Volume Properties
Accessible surface: 598.543	Positive charged surface: 332.54	Negative charged surface: 260.718	Volume: 316.375
Hydrophobic surface: 398.633	Hydrophilic surface: 199.91

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

MMs03808851
PUBCHEM-ZINC06583600