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MMsINC code: MMs01263555

Type: Neutral
Formula: C₂₃H₁₇N₃O₅

SMILES:

O(c1cc(NC(=O)CN2N=C(c3c(cccc3)C2=O)C(O)=O)ccc1)c1ccccc1

InChI:

InChI=1/C23H17N3O5/c27-20(24-15-7-6-10-17(13-15)31-16-8-2-1-3-9-16)14-26-22(28)19-12-5-4-11-18(19)21(25-26)23(29)30/h1-13H,14H2,(H,24,27)(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.668 kcal/mol

Physical Properties
Molecular Weight: 415.405 g/mol	logS: -5.86044	SlogP: 3.3621	Reactive groups: 0

Topological Properties
Globularity: 0.0459217	Sterimol/B1: 3.55228	Sterimol/B2: 4.9005	Sterimol/B3: 5.20977
Sterimol/B4: 5.4621	Sterimol/L: 20.68

Surface and Volume Properties
Accessible surface: 688.45	Positive charged surface: 387.002	Negative charged surface: 301.447	Volume: 372
Hydrophobic surface: 504.092	Hydrophilic surface: 184.358

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01263556
ENAMINE-ZINC02632978