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MMsINC code: MMs02223003

Type: Tautomer
Formula: C₂₃H₁₇N₃O₃

SMILES:

O=C1NC(=Nc2c1cccc2)c1ccc(NC(=O)CC(=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/h1-13H,14H2,(H,24,28)(H,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.084 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -6.14261	SlogP: 3.7198	Reactive groups: 0

Topological Properties
Globularity: 0.00794443	Sterimol/B1: 2.66114	Sterimol/B2: 2.85225	Sterimol/B3: 4.54293
Sterimol/B4: 4.59405	Sterimol/L: 22.9321

Surface and Volume Properties
Accessible surface: 655.786	Positive charged surface: 361.762	Negative charged surface: 294.024	Volume: 359.25
Hydrophobic surface: 509.743	Hydrophilic surface: 146.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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