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MMsINC code: MMs00451335

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C19H17N3O4/c23-17(21-16(19(25)26)10-13-6-2-1-3-7-13)11-22-12-20-15-9-5-4-8-14(15)18(22)24/h1-9,12,16H,10-11H2,(H,21,23)(H,25,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6451 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -3.97952	SlogP: 1.61427	Reactive groups: 0

Topological Properties
Globularity: 0.0901057	Sterimol/B1: 2.5627	Sterimol/B2: 3.66946	Sterimol/B3: 3.71413
Sterimol/B4: 9.05137	Sterimol/L: 15.2608

Surface and Volume Properties
Accessible surface: 599.069	Positive charged surface: 347.335	Negative charged surface: 251.734	Volume: 324.125
Hydrophobic surface: 418.918	Hydrophilic surface: 180.151

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

MMs00451336
AURORAFEINCHEMIE-ZINC02137593