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MMsINC code: MMs01794299

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2838 kcal/mol

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

Topological Properties
Globularity: 0.107459	Sterimol/B1: 2.30503	Sterimol/B2: 3.4298	Sterimol/B3: 4.10722
Sterimol/B4: 8.80085	Sterimol/L: 16.3941

Surface and Volume Properties
Accessible surface: 584.173	Positive charged surface: 331.344	Negative charged surface: 252.829	Volume: 321.25
Hydrophobic surface: 399.049	Hydrophilic surface: 185.124

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

MMs01794300
IBS-ZINC02138246