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MMsINC code: MMs02223002

Type: Tautomer
Formula: C₂₃H₁₇N₃O₃

SMILES:

O=C1NC(=Nc2c1cccc2)c1ccc(N/C(/O)=C\C(=O)c2ccccc2)cc1

InChI:

InChI=1/C23H17N3O3/c27-20(15-6-2-1-3-7-15)14-21(28)24-17-12-10-16(11-13-17)22-25-19-9-5-4-8-18(19)23(29)26-22/h1-14,24,28H,(H,25,26,29)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.515 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -6.09092	SlogP: 4.2025	Reactive groups: 1

Topological Properties
Globularity: 0.0468307	Sterimol/B1: 2.25793	Sterimol/B2: 3.53139	Sterimol/B3: 5.20763
Sterimol/B4: 5.66793	Sterimol/L: 21.0773

Surface and Volume Properties
Accessible surface: 645.613	Positive charged surface: 350.85	Negative charged surface: 294.763	Volume: 358.5
Hydrophobic surface: 494.026	Hydrophilic surface: 151.587

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02223001
NCID-ZINC01560635