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MMsINC code: MMs00451309

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)NC(C(O)=O)c1ccccc1

InChI:

InChI=1/C19H17N3O4/c23-16(21-17(19(25)26)13-6-2-1-3-7-13)10-11-22-12-20-15-9-5-4-8-14(15)18(22)24/h1-9,12,17H,10-11H2,(H,21,23)(H,25,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.541 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -3.79997	SlogP: 2.2299	Reactive groups: 0

Topological Properties
Globularity: 0.0646211	Sterimol/B1: 2.20548	Sterimol/B2: 3.20127	Sterimol/B3: 4.56263
Sterimol/B4: 6.90201	Sterimol/L: 18.6085

Surface and Volume Properties
Accessible surface: 615.501	Positive charged surface: 356.768	Negative charged surface: 258.733	Volume: 322.875
Hydrophobic surface: 430.682	Hydrophilic surface: 184.819

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00451310
AURORAFEINCHEMIE-ZINC02136900